5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile

C24H12Cl3F2N3O — CID 10006261

IUPAC5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(OCc2ccc(F)c(F)c2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H12Cl3F2N3O/c25-15-4-2-14(3-5-15)22-21(11-30)31-24(33-12-13-1-8-19(28)20(29)9-13)32-23(22)17-7-6-16(26)10-18(17)27/h1-10H,12H2
InChIKeyVFSPHZSWZVFLTK-UHFFFAOYSA-N
MW502.74 g/mol
LogP7.50
Rot. Bonds5

About 5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile

5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile (PubChem CID 10006261) has the molecular formula C24H12Cl3F2N3O and a molecular weight of 502.74 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile
PubChem CID10006261
Molecular FormulaC24H12Cl3F2N3O
Molecular Weight502.74 g/mol
Exact Mass501.00
IUPAC Name5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(OCc2ccc(F)c(F)c2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H12Cl3F2N3O/c25-15-4-2-14(3-5-15)22-21(11-30)31-24(33-12-13-1-8-19(28)20(29)9-13)32-23(22)17-7-6-16(26)10-18(17)27/h1-10H,12H2
InChIKeyVFSPHZSWZVFLTK-UHFFFAOYSA-N
XLogP7.50
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-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 5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile (CID 10006261) is 5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile is N#Cc1nc(OCc2ccc(F)c(F)c2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile?
The InChIKey is VFSPHZSWZVFLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl3F2N3O/c25-15-4-2-14(3-5-15)22-21(11-30)31-24(33-12-13-1-8-19(28)20(29)9-13)32-23(22)17-7-6-16(26)10-18(17)27/h1-10H,12H2.
What are the key properties of 5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile?
5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile has a molecular weight of 502.74 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidine-4-carbonitrile is sourced from PubChem (CID 10006261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).