6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine

C19H14ClF2N5O — CID 90177925

IUPAC6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(Cl)c2F)cc1
InChIInChI=1S/C19H14ClF2N5O/c1-10-23-14-8-3-11(21)9-15(14)27(10)19-25-17(20)16(22)18(26-19)24-12-4-6-13(28-2)7-5-12/h3-9H,1-2H3,(H,24,25,26)
InChIKeyKPKKXPHLKWOHCE-UHFFFAOYSA-N
MW401.80 g/mol
LogP4.81
Rot. Bonds4

About 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine

6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine (PubChem CID 90177925) has the molecular formula C19H14ClF2N5O and a molecular weight of 401.80 g/mol. Its IUPAC name is 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine
PubChem CID90177925
Molecular FormulaC19H14ClF2N5O
Molecular Weight401.80 g/mol
Exact Mass401.09
IUPAC Name6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(Cl)c2F)cc1
InChIInChI=1S/C19H14ClF2N5O/c1-10-23-14-8-3-11(21)9-15(14)27(10)19-25-17(20)16(22)18(26-19)24-12-4-6-13(28-2)7-5-12/h3-9H,1-2H3,(H,24,25,26)
InChIKeyKPKKXPHLKWOHCE-UHFFFAOYSA-N
XLogP4.81
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine (CID 90177925) is 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine is COc1ccc(Nc2nc(-n3c(C)nc4ccc(F)cc43)nc(Cl)c2F)cc1.
What is the InChIKey of 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is KPKKXPHLKWOHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O/c1-10-23-14-8-3-11(21)9-15(14)27(10)19-25-17(20)16(22)18(26-19)24-12-4-6-13(28-2)7-5-12/h3-9H,1-2H3,(H,24,25,26).
What are the key properties of 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine?
6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 401.80 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-N-(4-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 90177925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).