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

• ChemBase ID: 88943
• Molecular Formular: C12H10ClN3O2
• Molecular Mass: 263.6797
• Monoisotopic Mass: 263.04615426
• SMILES: n1c(nc(c(c1)C(=O)OC)c1ccc(cc1)Cl)N
• Canonical SMILES: COC(=O)c1cnc(nc1c1ccc(cc1)Cl)N
• InChI: InChI=1S/C12H10ClN3O2/c1-18-11(17)9-6-15-12(14)16-10(9)7-2-4-8(13)5-3-7/h2-6H,1H3,(H2,14,15,16)
• InChIKey: ZTGNMIAZPDWDRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylate
• Synonyms: Methyl 2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylate 98%; Methyl 2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 1133115-56-6
• PubChem SID: 162104681
• PubChem CID: 44119448

CALCULATED PROPERTIES

• Acid pKa: 15.381084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5395463
• LogD (pH = 7.4): 2.5401847
• Log P: 2.5401928
• Molar Refractivity: 68.963 cm^3
• Polarizability: 26.930372 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%