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

C13H13ClN2OS — CID 135561892

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(SCc2ccccc2Cl)[nH]c(=O)c1C
InChIInChI=1S/C13H13ClN2OS/c1-8-9(2)15-13(16-12(8)17)18-7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,15,16,17)
InChIKeyTYZBCPHYTMOOJE-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.33
Rot. Bonds3

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

2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 135561892) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID135561892
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(SCc2ccccc2Cl)[nH]c(=O)c1C
InChIInChI=1S/C13H13ClN2OS/c1-8-9(2)15-13(16-12(8)17)18-7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,15,16,17)
InChIKeyTYZBCPHYTMOOJE-UHFFFAOYSA-N
XLogP3.33
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
4-[(2,6-dichlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402775
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402776
2-[(2,4-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
2-[(2-Chlorobenzyl)thio]pyrimidin-4-ol
CID 241166
4-Amino-2-(3-chlorophenylmethylthio)-6-hydroxypyrimidine
CID 135427712
6-Amino-2-[(2,4-dichlorobenzyl)thio]pyrimidin-4-ol
CID 135406307
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
2-[(4-Chlorophenyl)methylthio]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412054
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 136504301
2-butylsulfanyl-4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-1H-pyrimidin-6-one
CID 136504302

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 135561892) is 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(SCc2ccccc2Cl)[nH]c(=O)c1C.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is TYZBCPHYTMOOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-8-9(2)15-13(16-12(8)17)18-7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 280.78 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135561892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).