methyl 2-amino-4-(2-methylpropyl)pyrimidine-5-carboxylate

• ChemBase ID: 290473
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: O=C(c1cnc(N)nc1CC(C)C)OC
• Canonical SMILES: COC(=O)c1cnc(nc1CC(C)C)N
• InChI: InChI=1S/C10H15N3O2/c1-6(2)4-8-7(9(14)15-3)5-12-10(11)13-8/h5-6H,4H2,1-3H3,(H2,11,12,13)
• InChIKey: SROBEXFILORSFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(2-methylpropyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(2-methylpropyl)pyrimidine-5-carboxylate
• Synonyms: Methyl 2-amino-4-isobutylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 1133115-97-5
• PubChem SID: 180676004
• PubChem CID: 46739333

CALCULATED PROPERTIES

• Acid pKa: 15.534354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4659
• LogD (pH = 7.4): 1.4665579
• Log P: 1.4665663
• Molar Refractivity: 57.762 cm^3
• Polarizability: 21.422215 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%