4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid

C14H14N2O5S — CID 57166633

IUPAC4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid
SMILESCOc1ccccc1C1C(C(=O)O)C(C)=NC(=S)N1C(=O)O
InChIInChI=1S/C14H14N2O5S/c1-7-10(12(17)18)11(16(14(19)20)13(22)15-7)8-5-3-4-6-9(8)21-2/h3-6,10-11H,1-2H3,(H,17,18)(H,19,20)
InChIKeyAQPYLVGGHKXCKB-UHFFFAOYSA-N
MW322.34 g/mol
LogP2.18
Rot. Bonds3

About 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid

4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid (PubChem CID 57166633) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid
PubChem CID57166633
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid
SMILESCOc1ccccc1C1C(C(=O)O)C(C)=NC(=S)N1C(=O)O
InChIInChI=1S/C14H14N2O5S/c1-7-10(12(17)18)11(16(14(19)20)13(22)15-7)8-5-3-4-6-9(8)21-2/h3-6,10-11H,1-2H3,(H,17,18)(H,19,20)
InChIKeyAQPYLVGGHKXCKB-UHFFFAOYSA-N
XLogP2.18
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid
CID 90940799
7-(2-methoxyphenyl)-5-methyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 75649591
2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457451
[(2R,3S)-2-(2-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl] acetate
CID 10903010
trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94768049
(2R,3S)-2-(2-methoxyphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 51970481
5-(2-methoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115059922
methyl 1-acetyl-6-(2-methoxyphenyl)-4-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4746023
[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2451559
1,2-bis(2-methoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 174941478
4-(2-methoxyphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 22299165
(2S,4S)-2-(2-methoxyphenyl)-5,5-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 14617887

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid?
The IUPAC name of 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid (CID 57166633) is 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid is COc1ccccc1C1C(C(=O)O)C(C)=NC(=S)N1C(=O)O.
What is the InChIKey of 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid?
The InChIKey is AQPYLVGGHKXCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-7-10(12(17)18)11(16(14(19)20)13(22)15-7)8-5-3-4-6-9(8)21-2/h3-6,10-11H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid?
4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid has a molecular weight of 322.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57166633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).