2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone

C25H25FN2O2 — CID 158168175

IUPAC2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Cc2ccccc2C2CCCCC2)n1
InChIInChI=1S/C25H25FN2O2/c1-30-23-13-7-12-20(26)24(23)25-27-15-14-21(28-25)22(29)16-18-10-5-6-11-19(18)17-8-3-2-4-9-17/h5-7,10-15,17H,2-4,8-9,16H2,1H3
InChIKeyFXCMKBKJNWOOBE-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.76
Rot. Bonds6

About 2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone

2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone (PubChem CID 158168175) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
PubChem CID158168175
Molecular FormulaC25H25FN2O2
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Name2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Cc2ccccc2C2CCCCC2)n1
InChIInChI=1S/C25H25FN2O2/c1-30-23-13-7-12-20(26)24(23)25-27-15-14-21(28-25)22(29)16-18-10-5-6-11-19(18)17-8-3-2-4-9-17/h5-7,10-15,17H,2-4,8-9,16H2,1H3
InChIKeyFXCMKBKJNWOOBE-UHFFFAOYSA-N
XLogP5.76
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
CID 159278381
2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
CID 159596238
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
CID 161426770
3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile
CID 160739408
2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile
CID 157438774
methyl 2-(2-cyclopentylphenyl)acetate
CID 117047538
2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone
CID 158582236
N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane
CID 159606998
N-[(3R,5S)-1-[5-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-2-methyl-1,3-benzothiazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]methanesulfonamide
CID 159295456
1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone
CID 159296205
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 171344643
1-(2-cyclopentylphenyl)propan-2-one
CID 83832084

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?
The IUPAC name of 2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone (CID 158168175) is 2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?
The canonical SMILES for 2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone is COc1cccc(F)c1-c1nccc(C(=O)Cc2ccccc2C2CCCCC2)n1.
What is the InChIKey of 2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?
The InChIKey is FXCMKBKJNWOOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2/c1-30-23-13-7-12-20(26)24(23)25-27-15-14-21(28-25)22(29)16-18-10-5-6-11-19(18)17-8-3-2-4-9-17/h5-7,10-15,17H,2-4,8-9,16H2,1H3.
What are the key properties of 2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?
2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone has a molecular weight of 404.49 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylphenyl)-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 158168175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).