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

C18H13ClF2N6 — CID 90177897

IUPAC4-N-(4-chloro-3-fluorophenyl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
SMILESCc1nc2ccc(F)cc2n1-c1nc(N)cc(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C18H13ClF2N6/c1-9-23-14-5-2-10(20)6-15(14)27(9)18-25-16(22)8-17(26-18)24-11-3-4-12(19)13(21)7-11/h2-8H,1H3,(H3,22,24,25,26)
InChIKeyBUTWPJYBQMXQHU-UHFFFAOYSA-N
MW386.79 g/mol
LogP4.38
Rot. Bonds3

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

4-N-(4-chloro-3-fluorophenyl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine (PubChem CID 90177897) has the molecular formula C18H13ClF2N6 and a molecular weight of 386.79 g/mol. Its IUPAC name is 4-N-(4-chloro-3-fluorophenyl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-fluorophenyl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
PubChem CID90177897
Molecular FormulaC18H13ClF2N6
Molecular Weight386.79 g/mol
Exact Mass386.09
IUPAC Name4-N-(4-chloro-3-fluorophenyl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
SMILESCc1nc2ccc(F)cc2n1-c1nc(N)cc(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C18H13ClF2N6/c1-9-23-14-5-2-10(20)6-15(14)27(9)18-25-16(22)8-17(26-18)24-11-3-4-12(19)13(21)7-11/h2-8H,1H3,(H3,22,24,25,26)
InChIKeyBUTWPJYBQMXQHU-UHFFFAOYSA-N
XLogP4.38
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 54.38
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)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine (CID 90177897) is 4-N-(4-chloro-3-fluorophenyl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-fluorophenyl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chloro-3-fluorophenyl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine is Cc1nc2ccc(F)cc2n1-c1nc(N)cc(Nc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 4-N-(4-chloro-3-fluorophenyl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The InChIKey is BUTWPJYBQMXQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N6/c1-9-23-14-5-2-10(20)6-15(14)27(9)18-25-16(22)8-17(26-18)24-11-3-4-12(19)13(21)7-11/h2-8H,1H3,(H3,22,24,25,26).
What are the key properties of 4-N-(4-chloro-3-fluorophenyl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
4-N-(4-chloro-3-fluorophenyl)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine has a molecular weight of 386.79 g/mol, XLogP of 4.38, 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)-2-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 90177897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).