2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine

C20H19F3N6 — CID 154979047

IUPAC2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(-n3c(C)nc4c3C(C)C(F)C(F)=C4)nc(N)c2F)cc1
InChIInChI=1S/C20H19F3N6/c1-9-4-6-12(7-5-9)26-19-16(23)18(24)27-20(28-19)29-11(3)25-14-8-13(21)15(22)10(2)17(14)29/h4-8,10,15H,1-3H3,(H3,24,26,27,28)
InChIKeyCKTCLNHMWGWLIY-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.51
Rot. Bonds3

About 2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine

2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine (PubChem CID 154979047) has the molecular formula C20H19F3N6 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
PubChem CID154979047
Molecular FormulaC20H19F3N6
Molecular Weight400.41 g/mol
Exact Mass400.16
IUPAC Name2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(-n3c(C)nc4c3C(C)C(F)C(F)=C4)nc(N)c2F)cc1
InChIInChI=1S/C20H19F3N6/c1-9-4-6-12(7-5-9)26-19-16(23)18(24)27-20(28-19)29-11(3)25-14-8-13(21)15(22)10(2)17(14)29/h4-8,10,15H,1-3H3,(H3,24,26,27,28)
InChIKeyCKTCLNHMWGWLIY-UHFFFAOYSA-N
XLogP4.51
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile
CID 90177114
5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 123164424
2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
CID 90182221
5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 74766646
[1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium
CID 123547631
4-N-(4-chlorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
CID 90177222
5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
CID 90178193
5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(3-methoxyphenyl)pyrimidine-4,6-diamine
CID 90182271
2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 74766788
2-(6-amino-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine;2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
CID 163785340
4-N-(4-chlorophenyl)-2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 163578562
6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyridine-2,4-diamine
CID 118101514

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine (CID 154979047) is 2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine is Cc1ccc(Nc2nc(-n3c(C)nc4c3C(C)C(F)C(F)=C4)nc(N)c2F)cc1.
What is the InChIKey of 2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The InChIKey is CKTCLNHMWGWLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6/c1-9-4-6-12(7-5-9)26-19-16(23)18(24)27-20(28-19)29-11(3)25-14-8-13(21)15(22)10(2)17(14)29/h4-8,10,15H,1-3H3,(H3,24,26,27,28).
What are the key properties of 2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine has a molecular weight of 400.41 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-difluoro-2,7-dimethyl-6,7-dihydrobenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 154979047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).