4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine

C37H29ClF4N12 — CID 90178075

IUPAC4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(N)c2F)cc1.Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H16F2N6.C18H13ClF2N6/c1-10-3-6-13(7-4-10)24-18-16(21)17(22)25-19(26-18)27-11(2)23-14-8-5-12(20)9-15(14)27;1-9-23-13-7-4-11(20)8-14(13)27(9)18-25-16(22)15(21)17(26-18)24-12-5-2-10(19)3-6-12/h3-9H,1-2H3,(H3,22,24,25,26);2-8H,1H3,(H3,22,24,25,26)
InChIKeyPANFRBRWYUKDON-UHFFFAOYSA-N
MW753.17 g/mol
LogP8.42
Rot. Bonds6

About 4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine

4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine (PubChem CID 90178075) has the molecular formula C37H29ClF4N12 and a molecular weight of 753.17 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
PubChem CID90178075
Molecular FormulaC37H29ClF4N12
Molecular Weight753.17 g/mol
Exact Mass752.23
IUPAC Name4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(N)c2F)cc1.Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H16F2N6.C18H13ClF2N6/c1-10-3-6-13(7-4-10)24-18-16(21)17(22)25-19(26-18)27-11(2)23-14-8-5-12(20)9-15(14)27;1-9-23-13-7-4-11(20)8-14(13)27(9)18-25-16(22)15(21)17(26-18)24-12-5-2-10(19)3-6-12/h3-9H,1-2H3,(H3,22,24,25,26);2-8H,1H3,(H3,22,24,25,26)
InChIKeyPANFRBRWYUKDON-UHFFFAOYSA-N
XLogP8.42
TPSA163.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.17
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine 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 4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine (CID 90178075) is 4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine is Cc1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(N)c2F)cc1.Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The InChIKey is PANFRBRWYUKDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6.C18H13ClF2N6/c1-10-3-6-13(7-4-10)24-18-16(21)17(22)25-19(26-18)27-11(2)23-14-8-5-12(20)9-15(14)27;1-9-23-13-7-4-11(20)8-14(13)27(9)18-25-16(22)15(21)17(26-18)24-12-5-2-10(19)3-6-12/h3-9H,1-2H3,(H3,22,24,25,26);2-8H,1H3,(H3,22,24,25,26).
What are the key properties of 4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine has a molecular weight of 753.17 g/mol, XLogP of 8.42, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 90178075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).