methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate

• ChemBase ID: 12323
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c1c(c(sc1)C(=O)OC)Nc1nc(cc(n1)C)C
• Canonical SMILES: COC(=O)c1sccc1Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H13N3O2S/c1-7-6-8(2)14-12(13-7)15-9-4-5-18-10(9)11(16)17-3/h4-6H,1-3H3,(H,13,14,15)
• InChIKey: MKYAKVUVZMRLQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate
• Synonyms: Methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate; Methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-thiophene-2-carboxylate

Database IDs

• CAS Number: 388565-75-1
• MDL Number: MFCD00202934
• PubChem SID: 160975630
• PubChem CID: 2761110

CALCULATED PROPERTIES

• Acid pKa: 9.763573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6374733
• LogD (pH = 7.4): 3.6455877
• Log P: 3.6475458
• Molar Refractivity: 69.2527 cm^3
• Polarizability: 25.934353 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false