4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one

C16H18N2O2S — CID 135403568

IUPAC4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C16H18N2O2S/c1-10(2)12-4-6-13(7-5-12)14(19)9-21-16-17-11(3)8-15(20)18-16/h4-8,10H,9H2,1-3H3,(H,17,18,20)
InChIKeyUTMRRIDVCTYSGF-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.18
Rot. Bonds5

About 4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one

4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135403568) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135403568
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C16H18N2O2S/c1-10(2)12-4-6-13(7-5-12)14(19)9-21-16-17-11(3)8-15(20)18-16/h4-8,10H,9H2,1-3H3,(H,17,18,20)
InChIKeyUTMRRIDVCTYSGF-UHFFFAOYSA-N
XLogP3.18
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.18
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
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
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
5-Allyl-6-hydroxy-2-(2-oxo-2-phenyl-ethylsulfanyl)-3H-pyrimidin-4-one
CID 603005
2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-4-one
CID 135406278
4-benzyl-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135869732
6-Benzyl-5-ethyl-2-[(phenylcarbonylmethyl)thio]pyrimidin-4(3H)-one
CID 135869733
1-(4-Ethylphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]ethanone
CID 135433170
2-((4-Hydroxy-6-methylpyrimidin-2-yl)thio)-1-phenylethanone
CID 135412194
5-Benzyl-2-isobutylsulfanyl-6-methyl-3H-pyrimidin-4-one
CID 135430081

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one (CID 135403568) is 4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)c2ccc(C(C)C)cc2)n1.
What is the InChIKey of 4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is UTMRRIDVCTYSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10(2)12-4-6-13(7-5-12)14(19)9-21-16-17-11(3)8-15(20)18-16/h4-8,10H,9H2,1-3H3,(H,17,18,20).
What are the key properties of 4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one?
4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 302.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135403568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).