methyl 2-amino-4-methylpyrimidine-5-carboxylate

• ChemBase ID: 58652
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1nc(nc(c1C(=O)OC)C)N
• Canonical SMILES: COC(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C7H9N3O2/c1-4-5(6(11)12-2)3-9-7(8)10-4/h3H,1-2H3,(H2,8,9,10)
• InChIKey: TXAIGQFUQLUQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-methylpyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-methylpyrimidine-5-carboxylate
• Synonyms: Methyl 2-amino-4-methylpyrimidine-5-carboxylate; methyl 2-amino-4-methyl-5-pyrimidinecarboxylate

Database IDs

• CAS Number: 1023811-97-3
• MDL Number: MFCD09880929
• PubChem SID: 162063415
• PubChem CID: 33702269

CALCULATED PROPERTIES

• Acid pKa: 15.558422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.033442736
• LogD (pH = 7.4): 0.03443005
• Log P: 0.034442656
• Molar Refractivity: 43.9855 cm^3
• Polarizability: 15.938579 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false