4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C14H14N2O2S — CID 135495494

IUPAC4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C14H14N2O2S/c1-9-3-5-11(6-4-9)12(17)8-19-14-15-10(2)7-13(18)16-14/h3-7H,8H2,1-2H3,(H,15,16,18)
InChIKeyMOTHRYMOGCLAMN-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.36
Rot. Bonds4

About 4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135495494) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135495494
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C14H14N2O2S/c1-9-3-5-11(6-4-9)12(17)8-19-14-15-10(2)7-13(18)16-14/h3-7H,8H2,1-2H3,(H,15,16,18)
InChIKeyMOTHRYMOGCLAMN-UHFFFAOYSA-N
XLogP2.36
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclohexylmethyl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955978
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
4-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 135566571
3-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 135566939
6-Methyl-2-((2-(naphthalen-1-yl)-2-oxoethyl)thio)pyrimidin-4(3H)-one
CID 135412420
4-(cyclohexylmethyl)-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955953
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4-methylphenyl)-4-oxobutanamide
CID 6624464
2-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1H-pyrimidin-4-one
CID 135510807
2-[(4-Amino-6-hydroxypyrimidin-2-yl)sulfanyl]-1-(4-fluoro-3-methylphenyl)ethanone
CID 135516103
6-ethyl-2-(phenethylthio)pyrimidin-4(3H)-one
CID 135561607
5-Allyl-6-hydroxy-2-(2-oxo-2-phenyl-ethylsulfanyl)-3H-pyrimidin-4-one
CID 603005
6-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-4-one
CID 135403568

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135495494) is 4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Cc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is MOTHRYMOGCLAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9-3-5-11(6-4-9)12(17)8-19-14-15-10(2)7-13(18)16-14/h3-7H,8H2,1-2H3,(H,15,16,18).
What are the key properties of 4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 274.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135495494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).