2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one

C15H16N2O2S — CID 43218388

IUPAC2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)C(C)Sc2nccc(=O)[nH]2)cc1C
InChIInChI=1S/C15H16N2O2S/c1-9-4-5-12(8-10(9)2)14(19)11(3)20-15-16-7-6-13(18)17-15/h4-8,11H,1-3H3,(H,16,17,18)
InChIKeyZJTXQRYLHKAKMQ-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.75
Rot. Bonds4

About 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one

2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 43218388) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID43218388
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)C(C)Sc2nccc(=O)[nH]2)cc1C
InChIInChI=1S/C15H16N2O2S/c1-9-4-5-12(8-10(9)2)14(19)11(3)20-15-16-7-6-13(18)17-15/h4-8,11H,1-3H3,(H,16,17,18)
InChIKeyZJTXQRYLHKAKMQ-UHFFFAOYSA-N
XLogP2.75
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 43218561
(2S)-N-(2,5-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575933
(2R)-N-(2,5-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575932
N-(3-chloro-4-methylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 20999450
(2R)-N-(2,3-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575734
1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 104599588
1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one
CID 107781187
(2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 2087651
(2R)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 7575727
N-(2,5-difluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 110379521
(2R)-N-(3,5-dichlorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575861
3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1-(3-methylphenyl)pyrazin-2-one
CID 46337659

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one (CID 43218388) is 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one is Cc1ccc(C(=O)C(C)Sc2nccc(=O)[nH]2)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ZJTXQRYLHKAKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-9-4-5-12(8-10(9)2)14(19)11(3)20-15-16-7-6-13(18)17-15/h4-8,11H,1-3H3,(H,16,17,18).
What are the key properties of 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 288.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 43218388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).