methyl 2-cyclopropyl-4-methyl-6-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

• ChemBase ID: 254501
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: c1(c(=S)[nH]c(nc1C)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)nc([nH]c1=S)C1CC1
• InChI: InChI=1S/C10H12N2O2S/c1-5-7(10(13)14-2)9(15)12-8(11-5)6-3-4-6/h6H,3-4H2,1-2H3,(H,11,12,15)
• InChIKey: GVECHMNLDWLPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyclopropyl-4-methyl-6-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-cyclopropyl-4-methyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate
• Synonyms: methyl 2-cyclopropyl-4-methyl-6-thioxo-1,6-dihydropyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD09863280
• PubChem SID: 164310411
• PubChem CID: 26695427

CALCULATED PROPERTIES

• Acid pKa: 12.751559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3291177
• LogD (pH = 7.4): 1.3291233
• Log P: 1.329125
• Molar Refractivity: 61.4023 cm^3
• Polarizability: 23.525358 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.53

Product Information

• Purity: 95%