5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one

C13H14N2OS — CID 16822713

IUPAC5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one
SMILESCc1cccc(CSc2[nH]c(=O)ncc2C)c1
InChIInChI=1S/C13H14N2OS/c1-9-4-3-5-11(6-9)8-17-12-10(2)7-14-13(16)15-12/h3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeyPCHATRZYTQEWDT-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.68
Rot. Bonds3

About 5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one

5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one (PubChem CID 16822713) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one
PubChem CID16822713
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one
SMILESCc1cccc(CSc2[nH]c(=O)ncc2C)c1
InChIInChI=1S/C13H14N2OS/c1-9-4-3-5-11(6-9)8-17-12-10(2)7-14-13(16)15-12/h3-7H,8H2,1-2H3,(H,14,15,16)
InChIKeyPCHATRZYTQEWDT-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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one?
The IUPAC name of 5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one (CID 16822713) is 5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one?
The canonical SMILES for 5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one is Cc1cccc(CSc2[nH]c(=O)ncc2C)c1.
What is the InChIKey of 5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one?
The InChIKey is PCHATRZYTQEWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-4-3-5-11(6-9)8-17-12-10(2)7-14-13(16)15-12/h3-7H,8H2,1-2H3,(H,14,15,16).
What are the key properties of 5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one?
5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-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 5-methyl-6-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 16822713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).