6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine

C19H14F4N6O — CID 122420882

IUPAC6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine
SMILESCc1nc2ccc(F)cc2n1-c1cc(N)n(O)/c(=N\c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H14F4N6O/c1-10-25-14-7-4-12(20)8-15(14)28(10)17-9-16(24)29(30)18(27-17)26-13-5-2-11(3-6-13)19(21,22)23/h2-9,30H,24H2,1H3/b26-18-
InChIKeyXWKISCJAKCQHOU-ITYLOYPMSA-N
MW418.35 g/mol
LogP3.74
Rot. Bonds2

About 6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine

6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine (PubChem CID 122420882) has the molecular formula C19H14F4N6O and a molecular weight of 418.35 g/mol. Its IUPAC name is 6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine.

Molecular Properties

Compound Name6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine
PubChem CID122420882
Molecular FormulaC19H14F4N6O
Molecular Weight418.35 g/mol
Exact Mass418.12
IUPAC Name6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine
SMILESCc1nc2ccc(F)cc2n1-c1cc(N)n(O)/c(=N\c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H14F4N6O/c1-10-25-14-7-4-12(20)8-15(14)28(10)17-9-16(24)29(30)18(27-17)26-13-5-2-11(3-6-13)19(21,22)23/h2-9,30H,24H2,1H3/b26-18-
InChIKeyXWKISCJAKCQHOU-ITYLOYPMSA-N
XLogP3.74
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(6-fluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 118095538
6-fluoro-2-methyl-1-[1-[4-(trifluoromethyl)phenyl]-2H-1,2,4-triazin-5-yl]benzimidazole
CID 154320046
6-fluoro-2-methyl-1-phenylbenzimidazole
CID 25216870
6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 118102023
2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-amine
CID 62506357
6-fluoro-2-methyl-1-[1-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrazin-6-yl]benzimidazole
CID 118094644
6-(2-ethyl-6-fluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 118095108
6-fluoro-1-(4-methylphenyl)-2-(trifluoromethyl)benzimidazole
CID 164670426
6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole
CID 44628655
5-(2-ethyl-6-fluorobenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 118102100
S-[4-(6-fluoro-2-methylbenzimidazol-1-yl)-3-methylphenyl]thiohydroxylamine
CID 143933011
4-(6-fluoro-2-methylbenzimidazol-1-yl)benzonitrile
CID 83418617

Frequently Asked Questions

What is the IUPAC name of 6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine?
The IUPAC name of 6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine (CID 122420882) is 6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine.
What is the SMILES notation for 6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine?
The canonical SMILES for 6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine is Cc1nc2ccc(F)cc2n1-c1cc(N)n(O)/c(=N\c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine?
The InChIKey is XWKISCJAKCQHOU-ITYLOYPMSA-N. The full InChI is InChI=1S/C19H14F4N6O/c1-10-25-14-7-4-12(20)8-15(14)28(10)17-9-16(24)29(30)18(27-17)26-13-5-2-11(3-6-13)19(21,22)23/h2-9,30H,24H2,1H3/b26-18-.
What are the key properties of 6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine?
6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine has a molecular weight of 418.35 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoro-2-methylbenzimidazol-1-yl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]iminopyrimidin-4-amine is sourced from PubChem (CID 122420882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).