2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one

C12H12N2OS — CID 135454597

IUPAC2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCc1nc(CSc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C12H12N2OS/c1-9-13-10(7-12(15)14-9)8-16-11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H,13,14,15)
InChIKeyXYJWZPBOPQEQRO-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.37
Rot. Bonds3

About 2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one

2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 135454597) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID135454597
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCc1nc(CSc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C12H12N2OS/c1-9-13-10(7-12(15)14-9)8-16-11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H,13,14,15)
InChIKeyXYJWZPBOPQEQRO-UHFFFAOYSA-N
XLogP2.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one (CID 135454597) is 2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is Cc1nc(CSc2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is XYJWZPBOPQEQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-9-13-10(7-12(15)14-9)8-16-11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H,13,14,15).
What are the key properties of 2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one?
2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 232.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135454597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).