4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine

C24H21F4N5O2 — CID 142742978

IUPAC4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESCOc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C24H21F4N5O2/c1-34-16-3-5-20-19(13-16)31-22(14-2-4-18(25)17(12-14)24(26,27)28)33(20)21-6-9-29-23(32-21)30-15-7-10-35-11-8-15/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,29,30,32)
InChIKeyLLXKPFVEFKGRQX-UHFFFAOYSA-N
MW487.46 g/mol
LogP5.24
Rot. Bonds5

About 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine

4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 142742978) has the molecular formula C24H21F4N5O2 and a molecular weight of 487.46 g/mol. Its IUPAC name is 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine
PubChem CID142742978
Molecular FormulaC24H21F4N5O2
Molecular Weight487.46 g/mol
Exact Mass487.16
IUPAC Name4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESCOc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C24H21F4N5O2/c1-34-16-3-5-20-19(13-16)31-22(14-2-4-18(25)17(12-14)24(26,27)28)33(20)21-6-9-29-23(32-21)30-15-7-10-35-11-8-15/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,29,30,32)
InChIKeyLLXKPFVEFKGRQX-UHFFFAOYSA-N
XLogP5.24
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-piperidin-3-ylpyrimidin-2-amine
CID 146315060
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 142742991
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 146961167
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158391357
1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol
CID 159404689
2-(1-benzofuran-5-yl)-1-[2-(cyclohexylamino)pyrimidin-4-yl]benzimidazol-5-ol
CID 137401094
cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158207064
cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 142743003
4-(6-methyl-2-quinolin-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine
CID 158666275
2-[2-naphthalen-2-yl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
CID 135389001
N-cyclopentyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112884384
tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 146315027

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 142742978) is 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine is COc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(NC2CCOCC2)n1.
What is the InChIKey of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The InChIKey is LLXKPFVEFKGRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O2/c1-34-16-3-5-20-19(13-16)31-22(14-2-4-18(25)17(12-14)24(26,27)28)33(20)21-6-9-29-23(32-21)30-15-7-10-35-11-8-15/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,29,30,32).
What are the key properties of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 487.46 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 142742978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).