3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one

C12H12N2O2S — CID 58589483

IUPAC3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one
SMILESCOc1ccc(-n2c(C)ncc(S)c2=O)cc1
InChIInChI=1S/C12H12N2O2S/c1-8-13-7-11(17)12(15)14(8)9-3-5-10(16-2)6-4-9/h3-7,17H,1-2H3
InChIKeyBXBBKXMJMHZWFP-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.84
Rot. Bonds2

About 3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one

3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one (PubChem CID 58589483) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one
PubChem CID58589483
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one
SMILESCOc1ccc(-n2c(C)ncc(S)c2=O)cc1
InChIInChI=1S/C12H12N2O2S/c1-8-13-7-11(17)12(15)14(8)9-3-5-10(16-2)6-4-9/h3-7,17H,1-2H3
InChIKeyBXBBKXMJMHZWFP-UHFFFAOYSA-N
XLogP1.84
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 3682674
3-(4-methoxyphenyl)-2-methylbenzo[g]quinazolin-4-one
CID 44725647
5-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 122190736
4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride
CID 23460909
1-(4-methoxyphenyl)-4,6-dimethylpyrimidin-2-one
CID 612085
2-(dimethylamino)-8-(4-methoxyphenyl)-6-methylpteridin-7-one
CID 3233681
5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 24844996
1-(4-methoxyphenyl)-2-methylpyrido[2,3-d]pyrimidin-4-one
CID 15652997
2-amino-1-(4-methoxyphenyl)-6-methylpyrimidin-4-one
CID 19754215
1-(4-methoxyphenyl)-4,6-dimethylpyrimidin-2-one;hydrochloride
CID 5337650
3-(4-methoxyphenyl)-2-methyl-7-phenylthieno[3,2-d]pyrimidin-4-one
CID 78322694
3-(4-methoxyphenyl)-2-phenylquinazolin-4-one
CID 708934

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one (CID 58589483) is 3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one is COc1ccc(-n2c(C)ncc(S)c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one?
The InChIKey is BXBBKXMJMHZWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-13-7-11(17)12(15)14(8)9-3-5-10(16-2)6-4-9/h3-7,17H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one?
3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one has a molecular weight of 248.31 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-methyl-5-sulfanylpyrimidin-4-one is sourced from PubChem (CID 58589483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).