2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile

C22H18Cl2N6O2 — CID 23483041

IUPAC2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
SMILESC=CCNc1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C22H18Cl2N6O2/c1-3-8-26-21-20(30(31)32)22(28-12-27-21)29-19-10-18(24)16(9-13(19)2)17(11-25)14-4-6-15(23)7-5-14/h3-7,9-10,12,17H,1,8H2,2H3,(H2,26,27,28,29)
InChIKeyYERZYMAZXDAVGT-UHFFFAOYSA-N
MW469.33 g/mol
LogP6.00
Rot. Bonds8

About 2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile

2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 23483041) has the molecular formula C22H18Cl2N6O2 and a molecular weight of 469.33 g/mol. Its IUPAC name is 2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
PubChem CID23483041
Molecular FormulaC22H18Cl2N6O2
Molecular Weight469.33 g/mol
Exact Mass468.09
IUPAC Name2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
SMILESC=CCNc1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C22H18Cl2N6O2/c1-3-8-26-21-20(30(31)32)22(28-12-27-21)29-19-10-18(24)16(9-13(19)2)17(11-25)14-4-6-15(23)7-5-14/h3-7,9-10,12,17H,1,8H2,2H3,(H2,26,27,28,29)
InChIKeyYERZYMAZXDAVGT-UHFFFAOYSA-N
XLogP6.00
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.33
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile 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-[4-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483217
2-[2-chloro-4-[[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483189
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
ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23483107
2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23483166
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
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
2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544460
2-[2-chloro-5-methyl-4-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483068
2-[4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544464

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of 2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile (CID 23483041) is 2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile is C=CCNc1ncnc(Nc2cc(Cl)c(C(C#N)c3ccc(Cl)cc3)cc2C)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?
The InChIKey is YERZYMAZXDAVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N6O2/c1-3-8-26-21-20(30(31)32)22(28-12-27-21)29-19-10-18(24)16(9-13(19)2)17(11-25)14-4-6-15(23)7-5-14/h3-7,9-10,12,17H,1,8H2,2H3,(H2,26,27,28,29).
What are the key properties of 2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?
2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 469.33 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-methyl-4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 23483041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).