2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one

C17H18F2N2OS — CID 135402780

IUPAC2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2c(F)cccc2F)nc(SC2CCCCC2)[nH]1
InChIInChI=1S/C17H18F2N2OS/c18-14-7-4-8-15(19)13(14)9-11-10-16(22)21-17(20-11)23-12-5-2-1-3-6-12/h4,7-8,10,12H,1-3,5-6,9H2,(H,20,21,22)
InChIKeyOJJLKEKDCKDDMJ-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.06
Rot. Bonds4

About 2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one

2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135402780) has the molecular formula C17H18F2N2OS and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135402780
Molecular FormulaC17H18F2N2OS
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2c(F)cccc2F)nc(SC2CCCCC2)[nH]1
InChIInChI=1S/C17H18F2N2OS/c18-14-7-4-8-15(19)13(14)9-11-10-16(22)21-17(20-11)23-12-5-2-1-3-6-12/h4,7-8,10,12H,1-3,5-6,9H2,(H,20,21,22)
InChIKeyOJJLKEKDCKDDMJ-UHFFFAOYSA-N
XLogP4.06
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402751
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402776
4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402797
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
2-(Cyclopentylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402743
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one (CID 135402780) is 2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one is O=c1cc(Cc2c(F)cccc2F)nc(SC2CCCCC2)[nH]1.
What is the InChIKey of 2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is OJJLKEKDCKDDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2OS/c18-14-7-4-8-15(19)13(14)9-11-10-16(22)21-17(20-11)23-12-5-2-1-3-6-12/h4,7-8,10,12H,1-3,5-6,9H2,(H,20,21,22).
What are the key properties of 2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one?
2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 336.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).