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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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).