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

C14H15ClN2OS — CID 135561969

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCc2ccccc2Cl)[nH]c1=O
InChIInChI=1S/C14H15ClN2OS/c1-3-11-9(2)16-14(17-13(11)18)19-8-10-6-4-5-7-12(10)15/h4-7H,3,8H2,1-2H3,(H,16,17,18)
InChIKeyKALKQBQVBQUMDJ-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.59
Rot. Bonds4

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

2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135561969) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135561969
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCc2ccccc2Cl)[nH]c1=O
InChIInChI=1S/C14H15ClN2OS/c1-3-11-9(2)16-14(17-13(11)18)19-8-10-6-4-5-7-12(10)15/h4-7H,3,8H2,1-2H3,(H,16,17,18)
InChIKeyKALKQBQVBQUMDJ-UHFFFAOYSA-N
XLogP3.59
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-chlorophenyl)methyl]-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135617941
2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135657664
2-[(2-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683788
2-(2,6-dichlorophenyl)-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135996634
5-[(2-chlorophenyl)methyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135475132
2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 3414179
2-[(2-chlorophenyl)methylsulfanyl]-6-(2-hydroxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 17121129
N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135413713
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135538966
N-(3-chlorophenyl)-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561961
N-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561888
5-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135952809

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one (CID 135561969) is 2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one is CCc1c(C)nc(SCc2ccccc2Cl)[nH]c1=O.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is KALKQBQVBQUMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-3-11-9(2)16-14(17-13(11)18)19-8-10-6-4-5-7-12(10)15/h4-7H,3,8H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one?
2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 294.81 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135561969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).