4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one

C17H20N2OS — CID 135402808

IUPAC4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2ccccc2)nc(SC2CCCCC2)[nH]1
InChIInChI=1S/C17H20N2OS/c20-16-12-14(11-13-7-3-1-4-8-13)18-17(19-16)21-15-9-5-2-6-10-15/h1,3-4,7-8,12,15H,2,5-6,9-11H2,(H,18,19,20)
InChIKeyLAVIBRZWCHONGE-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.79
Rot. Bonds4

About 4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one

4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135402808) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one
PubChem CID135402808
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2ccccc2)nc(SC2CCCCC2)[nH]1
InChIInChI=1S/C17H20N2OS/c20-16-12-14(11-13-7-3-1-4-8-13)18-17(19-16)21-15-9-5-2-6-10-15/h1,3-4,7-8,12,15H,2,5-6,9-11H2,(H,18,19,20)
InChIKeyLAVIBRZWCHONGE-UHFFFAOYSA-N
XLogP3.79
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Benzylsulfanyl)pyrimidin-4-ol
CID 241186
2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
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
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402797
4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
CID 127045103
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635
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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one (CID 135402808) is 4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one is O=c1cc(Cc2ccccc2)nc(SC2CCCCC2)[nH]1.
What is the InChIKey of 4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is LAVIBRZWCHONGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c20-16-12-14(11-13-7-3-1-4-8-13)18-17(19-16)21-15-9-5-2-6-10-15/h1,3-4,7-8,12,15H,2,5-6,9-11H2,(H,18,19,20).
What are the key properties of 4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one?
4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 300.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-cyclohexylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).