1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one

C12H11ClN2OS — CID 973916

IUPAC1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one
SMILESCSc1ccn(Cc2ccc(Cl)cc2)c(=O)n1
InChIInChI=1S/C12H11ClN2OS/c1-17-11-6-7-15(12(16)14-11)8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3
InChIKeyRGOFAEBMYVPULK-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.67
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one

1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one (PubChem CID 973916) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one
PubChem CID973916
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one
SMILESCSc1ccn(Cc2ccc(Cl)cc2)c(=O)n1
InChIInChI=1S/C12H11ClN2OS/c1-17-11-6-7-15(12(16)14-11)8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3
InChIKeyRGOFAEBMYVPULK-UHFFFAOYSA-N
XLogP2.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one (CID 973916) is 1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one is CSc1ccn(Cc2ccc(Cl)cc2)c(=O)n1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one?
The InChIKey is RGOFAEBMYVPULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-17-11-6-7-15(12(16)14-11)8-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one?
1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one has a molecular weight of 266.75 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-methylsulfanylpyrimidin-2-one is sourced from PubChem (CID 973916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).