2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile

C18H12Cl2N4O — CID 71524789

IUPAC2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile
SMILESCOc1nc(Nc2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C18H12Cl2N4O/c1-25-17-15(10-21)16(11-2-4-12(19)5-3-11)23-18(24-17)22-14-8-6-13(20)7-9-14/h2-9H,1H3,(H,22,23,24)
InChIKeyBXPIQYIBXRWURQ-UHFFFAOYSA-N
MW371.23 g/mol
LogP5.07
Rot. Bonds4

About 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile

2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile (PubChem CID 71524789) has the molecular formula C18H12Cl2N4O and a molecular weight of 371.23 g/mol. Its IUPAC name is 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile
PubChem CID71524789
Molecular FormulaC18H12Cl2N4O
Molecular Weight371.23 g/mol
Exact Mass370.04
IUPAC Name2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile
SMILESCOc1nc(Nc2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C18H12Cl2N4O/c1-25-17-15(10-21)16(11-2-4-12(19)5-3-11)23-18(24-17)22-14-8-6-13(20)7-9-14/h2-9H,1H3,(H,22,23,24)
InChIKeyBXPIQYIBXRWURQ-UHFFFAOYSA-N
XLogP5.07
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.23
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile (CID 71524789) is 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile is COc1nc(Nc2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile?
The InChIKey is BXPIQYIBXRWURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O/c1-25-17-15(10-21)16(11-2-4-12(19)5-3-11)23-18(24-17)22-14-8-6-13(20)7-9-14/h2-9H,1H3,(H,22,23,24).
What are the key properties of 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile?
2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile has a molecular weight of 371.23 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-methoxypyrimidine-5-carbonitrile is sourced from PubChem (CID 71524789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).