5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one

C12H11ClN2OS — CID 12945980

IUPAC5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C12H11ClN2OS/c1-17-12-14-7-9(11(16)15-12)6-8-2-4-10(13)5-3-8/h2-5,7H,6H2,1H3,(H,14,15,16)
InChIKeyHOYGMPDDEVYMNG-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.74
Rot. Bonds3

About 5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one

5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 12945980) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID12945980
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C12H11ClN2OS/c1-17-12-14-7-9(11(16)15-12)6-8-2-4-10(13)5-3-8/h2-5,7H,6H2,1H3,(H,14,15,16)
InChIKeyHOYGMPDDEVYMNG-UHFFFAOYSA-N
XLogP2.74
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 12945980) is 5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1ncc(Cc2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is HOYGMPDDEVYMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-17-12-14-7-9(11(16)15-12)6-8-2-4-10(13)5-3-8/h2-5,7H,6H2,1H3,(H,14,15,16).
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 266.75 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 12945980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).