2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one

C13H14N2OS — CID 135403428

IUPAC2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1C
InChIInChI=1S/C13H14N2OS/c1-9-10(2)14-13(15-12(9)16)17-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeyVAKYIGGBKLFYJY-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.68
Rot. Bonds3

About 2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one

2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 135403428) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID135403428
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1C
InChIInChI=1S/C13H14N2OS/c1-9-10(2)14-13(15-12(9)16)17-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeyVAKYIGGBKLFYJY-UHFFFAOYSA-N
XLogP2.68
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 3414179
3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923073
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide
CID 135689194
ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate
CID 136616116
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
2-amino-5-benzylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135555955
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide
CID 135927540
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide
CID 135686813
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 136616173
5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one (CID 135403428) is 2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(SCc2ccccc2)[nH]c(=O)c1C.
What is the InChIKey of 2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is VAKYIGGBKLFYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-10(2)14-13(15-12(9)16)17-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 246.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135403428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).