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

C24H16Cl2N4O — CID 71524788

IUPAC2-(4-chloroanilino)-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile
SMILESN#Cc1c(OCc2ccccc2)nc(Nc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H16Cl2N4O/c25-18-8-6-17(7-9-18)22-21(14-27)23(31-15-16-4-2-1-3-5-16)30-24(29-22)28-20-12-10-19(26)11-13-20/h1-13H,15H2,(H,28,29,30)
InChIKeyOTAKNLIONMNRIF-UHFFFAOYSA-N
MW447.33 g/mol
LogP6.64
Rot. Bonds6

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

2-(4-chloroanilino)-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile (PubChem CID 71524788) has the molecular formula C24H16Cl2N4O and a molecular weight of 447.33 g/mol. Its IUPAC name is 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile
PubChem CID71524788
Molecular FormulaC24H16Cl2N4O
Molecular Weight447.33 g/mol
Exact Mass446.07
IUPAC Name2-(4-chloroanilino)-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile
SMILESN#Cc1c(OCc2ccccc2)nc(Nc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H16Cl2N4O/c25-18-8-6-17(7-9-18)22-21(14-27)23(31-15-16-4-2-1-3-5-16)30-24(29-22)28-20-12-10-19(26)11-13-20/h1-13H,15H2,(H,28,29,30)
InChIKeyOTAKNLIONMNRIF-UHFFFAOYSA-N
XLogP6.64
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.33
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile (CID 71524788) is 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile is N#Cc1c(OCc2ccccc2)nc(Nc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile?
The InChIKey is OTAKNLIONMNRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N4O/c25-18-8-6-17(7-9-18)22-21(14-27)23(31-15-16-4-2-1-3-5-16)30-24(29-22)28-20-12-10-19(26)11-13-20/h1-13H,15H2,(H,28,29,30).
What are the key properties of 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile?
2-(4-chloroanilino)-4-(4-chlorophenyl)-6-phenylmethoxypyrimidine-5-carbonitrile has a molecular weight of 447.33 g/mol, XLogP of 6.64, 6 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-phenylmethoxypyrimidine-5-carbonitrile is sourced from PubChem (CID 71524788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).