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

C19H17ClN6O3 — CID 44511408

IUPAC1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-phenylurea
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H17ClN6O3/c1-28-24-10-14-17(21)22-11-23-18(14)29-13-7-8-16(15(20)9-13)26-19(27)25-12-5-3-2-4-6-12/h2-11H,1H3,(H2,21,22,23)(H2,25,26,27)/b24-10+
InChIKeySPWBCJIEVPORAQ-YSURURNPSA-N
MW412.84 g/mol
LogP4.13
Rot. Bonds6

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

1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-phenylurea (PubChem CID 44511408) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-phenylurea
PubChem CID44511408
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-phenylurea
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H17ClN6O3/c1-28-24-10-14-17(21)22-11-23-18(14)29-13-7-8-16(15(20)9-13)26-19(27)25-12-5-3-2-4-6-12/h2-11H,1H3,(H2,21,22,23)(H2,25,26,27)/b24-10+
InChIKeySPWBCJIEVPORAQ-YSURURNPSA-N
XLogP4.13
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Jnj-38158471
CID 16742063
3-(2,6-Dichlorophenyl)-7-({4-[2-(Diethylamino)ethoxy]phenyl}amino)-1-Methyl-3,4-Dihydropyrimido[4,5-D]pyrimidin-2(1h)-One
CID 22125070
3-(2-Chlorophenyl)-1-(2-(((1S)-2-hydroxy-1,2-dimethylpropyl)amino)pyrimidin-4-YL)-1-(4-methoxyphenyl)urea
CID 6540299
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 44433472
2,4-Bis anilino pyrimidine deriv. 3
CID 6538987
3-[(2-Chlorophenyl)methyl]-1-(4-methoxyphenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 11633262
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(4-isopropoxyphenyl)piperazine-1-carboxamide
CID 12004372
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747134
4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747138
4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747492
1-(2,6-Dichlorophenyl)-3-(6-(4-(2-(diethylamino)ethoxy)phenylamino)pyrimidin-4-yl)urea
CID 24882503
3-[(2-chlorophenyl)methyl]-1-(4-ethoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 44412818

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-phenylurea?
The IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-phenylurea (CID 44511408) is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-phenylurea is CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2)c(Cl)c1.
What is the InChIKey of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-phenylurea?
The InChIKey is SPWBCJIEVPORAQ-YSURURNPSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c1-28-24-10-14-17(21)22-11-23-18(14)29-13-7-8-16(15(20)9-13)26-19(27)25-12-5-3-2-4-6-12/h2-11H,1H3,(H2,21,22,23)(H2,25,26,27)/b24-10+.
What are the key properties of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-phenylurea?
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-phenylurea has a molecular weight of 412.84 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-phenylurea is sourced from PubChem (CID 44511408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).