2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C14H13ClN2O3S — CID 135924677

IUPAC2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCC(=O)c1cc(Cl)cc(CSc2nc(C)cc(=O)[nH]2)c1O
InChIInChI=1S/C14H13ClN2O3S/c1-7-3-12(19)17-14(16-7)21-6-9-4-10(15)5-11(8(2)18)13(9)20/h3-5,20H,6H2,1-2H3,(H,16,17,19)
InChIKeyCPLSYNOHROFYGJ-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.93
Rot. Bonds4

About 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135924677) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135924677
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCC(=O)c1cc(Cl)cc(CSc2nc(C)cc(=O)[nH]2)c1O
InChIInChI=1S/C14H13ClN2O3S/c1-7-3-12(19)17-14(16-7)21-6-9-4-10(15)5-11(8(2)18)13(9)20/h3-5,20H,6H2,1-2H3,(H,16,17,19)
InChIKeyCPLSYNOHROFYGJ-UHFFFAOYSA-N
XLogP2.93
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 43793884
1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone
CID 106924089
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135414603
2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135473089
methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate
CID 137001452
1-[5-chloro-3-(2,3-dihydroxypropylsulfanylmethyl)-2-hydroxyphenyl]ethanone
CID 79670884
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
4-methyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135537907
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135887538
2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136817545
4-methyl-2-[(4-methyl-1H-pyrazol-5-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 139472125
3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 135933619

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135924677) is 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is CC(=O)c1cc(Cl)cc(CSc2nc(C)cc(=O)[nH]2)c1O.
What is the InChIKey of 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is CPLSYNOHROFYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-7-3-12(19)17-14(16-7)21-6-9-4-10(15)5-11(8(2)18)13(9)20/h3-5,20H,6H2,1-2H3,(H,16,17,19).
What are the key properties of 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 324.79 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135924677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).