4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide

• ChemBase ID: 4309
• Molecular Formular: C18H16N6O2
• Molecular Mass: 348.35864
• Monoisotopic Mass: 348.13347378
• SMILES: c1(cc(C(=O)NCc2cccnc2)ncn1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1ncnc(c1)C(=O)NCc1cccnc1)NCc1cccnc1
• InChI: InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
• InChIKey: NHPBWKYFMTXWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide
• IUPAC Traditional name: 4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide
• Synonyms: PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]

Database IDs

• PubChem SID: 46507115; 160967741
• PubChem CID: 5289111

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.027674
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.16138476
• LogD (pH = 7.4): -0.018357826
• Log P: -0.016329791
• Molar Refractivity: 94.8399 cm^3
• Polarizability: 35.321392 Å^3
• Polar Surface Area: 109.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.23
• LOG S: -4.24
• Solubility (Water): 1.99e-02 g/l

DETAILS

DrugBank - DB04761

Drug information: experimental