4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine

C18H12ClF3N6 — CID 90182252

IUPAC4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
SMILESCc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C18H12ClF3N6/c1-8-24-13-5-2-9(20)6-14(13)28(8)18-26-16(23)15(22)17(27-18)25-10-3-4-11(19)12(21)7-10/h2-7H,1H3,(H3,23,25,26,27)
InChIKeySHZDNSYMABFZIW-UHFFFAOYSA-N
MW404.78 g/mol
LogP4.52
Rot. Bonds3

About 4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine

4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine (PubChem CID 90182252) has the molecular formula C18H12ClF3N6 and a molecular weight of 404.78 g/mol. Its IUPAC name is 4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
PubChem CID90182252
Molecular FormulaC18H12ClF3N6
Molecular Weight404.78 g/mol
Exact Mass404.08
IUPAC Name4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
SMILESCc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C18H12ClF3N6/c1-8-24-13-5-2-9(20)6-14(13)28(8)18-26-16(23)15(22)17(27-18)25-10-3-4-11(19)12(21)7-10/h2-7H,1H3,(H3,23,25,26,27)
InChIKeySHZDNSYMABFZIW-UHFFFAOYSA-N
XLogP4.52
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine (CID 90182252) is 4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine is Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The InChIKey is SHZDNSYMABFZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N6/c1-8-24-13-5-2-9(20)6-14(13)28(8)18-26-16(23)15(22)17(27-18)25-10-3-4-11(19)12(21)7-10/h2-7H,1H3,(H3,23,25,26,27).
What are the key properties of 4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine has a molecular weight of 404.78 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 90182252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).