CAS No.: 951151-97-6 — (E)-1-(4-((6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea (JNJ-38158471)

1. Primary Information

English name:	(E)-1-(4-((6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)oxy)-2-chlorophenyl)-3-ethylurea
CAS No.:	951151-97-6
Molecular formula:	C₁₅H₁₇ClN₆O₃
Molecular weight:	364.79 g/mol
SMILES:	CCNC(=O)NC1=C(C=C(C=C1)OC2=NC=NC(=C2C=NOC)N)Cl
Structural class:
Other identifiers:	1-(4-(6-amino-5-(methoxyiminomethyl)pyrimidin-4-yloxy)-2-chlorophenyl)-3-ethylurea JNJ 38158471 JNJ-38158471 JNJ38158471

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	800	-20°C	in stock	-
Kehua Intelligence	10mg	98%	1280	-20°C	in stock	-
Kehua Intelligence	25mg	98%	2240	-20°C	in stock	-
Kehua Intelligence	50mg	98%	3760	-20°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 42 43 0 0 0 0 0 0 0999 V2000 -2.2060 0.9157 -3.1565 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 0.5385 0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7040 -0.2290 1.4438 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 2.7545 0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 0.2758 -0.6981 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1448 0.0210 -0.3465 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6225 -1.7180 -0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 -2.9602 -0.2584 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7210 -1.8798 0.2973 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 1.7939 0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 0.3472 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.4767 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 0.6347 -1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 0.1246 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 0.6994 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 0.1894 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 -0.6294 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3656 -0.2272 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8799 0.0009 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -0.6091 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 -1.8212 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 -0.5043 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3855 0.6095 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 -2.8386 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 4.0349 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 -0.1033 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 0.9238 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 0.0159 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 0.4458 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0057 0.6527 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8660 -1.0788 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2139 0.2186 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0526 -0.6831 2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6588 0.3538 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5154 -1.4228 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 0.5036 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 -3.7378 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2796 -1.0751 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1497 -2.7907 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 4.2270 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 4.1046 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 4.7896 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 5 29 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 32 1 0 0 0 0 7 17 2 0 0 0 0 7 24 1 0 0 0 0 8 21 1 0 0 0 0 8 24 2 0 0 0 0 9 21 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 23 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-ethylurea

4.2 InChI

InChI=1S/C15H17ClN6O3/c1-3-18-15(23)22-12-5-4-9(6-11(12)16)25-14-10(7-21-24-2)13(17)19-8-20-14/h4-8H,3H2,1-2H3,(H2,17,19,20)(H2,18,22,23)/b21-7+

4.3 InChIKey

BJHCYTJNPVGSBZ-QPSGOUHRSA-N

4.4 Canonical SMILES

CCNC(=O)NC1=C(C=C(C=C1)OC2=NC=NC(=C2C=NOC)N)Cl

4.5 Isomeric SMILES

CCNC(=O)NC1=C(C=C(C=C1)OC2=NC=NC(=C2/C=N/OC)N)Cl

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)