ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate

C28H22Cl2N6O4 — CID 23483107

IUPACethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)c(C(C#N)c4ccc(Cl)cc4)cc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C28H22Cl2N6O4/c1-3-40-28(37)18-6-10-20(11-7-18)34-26-25(36(38)39)27(33-15-32-26)35-24-13-23(30)21(12-16(24)2)22(14-31)17-4-8-19(29)9-5-17/h4-13,15,22H,3H2,1-2H3,(H2,32,33,34,35)
InChIKeyOAMAKLWQTRYIGU-UHFFFAOYSA-N
MW577.43 g/mol
LogP7.32
Rot. Bonds9

About ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate

ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 23483107) has the molecular formula C28H22Cl2N6O4 and a molecular weight of 577.43 g/mol. Its IUPAC name is ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID23483107
Molecular FormulaC28H22Cl2N6O4
Molecular Weight577.43 g/mol
Exact Mass576.11
IUPAC Nameethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)c(C(C#N)c4ccc(Cl)cc4)cc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C28H22Cl2N6O4/c1-3-40-28(37)18-6-10-20(11-7-18)34-26-25(36(38)39)27(33-15-32-26)35-24-13-23(30)21(12-16(24)2)22(14-31)17-4-8-19(29)9-5-17/h4-13,15,22H,3H2,1-2H3,(H2,32,33,34,35)
InChIKeyOAMAKLWQTRYIGU-UHFFFAOYSA-N
XLogP7.32
TPSA143.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.43
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483189
2-[4-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483217
2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483041
ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23485905
2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23483166
2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483102
2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
CID 23480759
2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483104
2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483067
methyl 4-[5-amino-6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]pyrimidin-4-yl]oxybenzoate
CID 22544448
2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22540887
2-[2-chloro-5-methyl-4-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483200

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate (CID 23483107) is ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)c(C(C#N)c4ccc(Cl)cc4)cc3C)c2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is OAMAKLWQTRYIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N6O4/c1-3-40-28(37)18-6-10-20(11-7-18)34-26-25(36(38)39)27(33-15-32-26)35-24-13-23(30)21(12-16(24)2)22(14-31)17-4-8-19(29)9-5-17/h4-13,15,22H,3H2,1-2H3,(H2,32,33,34,35).
What are the key properties of ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 577.43 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23483107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).