2-{4-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine dihydrochloride

• ChemBase ID: 62248
• Molecular Formular: C13H16Cl2N4
• Molecular Mass: 299.19894
• Monoisotopic Mass: 298.07520189
• SMILES: c1(nc2c(c(n1)C)CCNC2)c1ncccc1.Cl.Cl
• Canonical SMILES: Cc1nc(nc2c1CCNC2)c1ccccn1.Cl.Cl
• InChI: InChI=1S/C13H14N4.2ClH/c1-9-10-5-7-14-8-12(10)17-13(16-9)11-4-2-3-6-15-11;;/h2-4,6,14H,5,7-8H2,1H3;2*1H
• InChIKey: SREAZSUIACUYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine dihydrochloride
• IUPAC Traditional name: 2-{4-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}pyridine dihydrochloride
• Synonyms: 4-Methyl-2-pyridin-2-yl-5,6,7,8-tetrahydro-pyrido[3,4-d]pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD21605871
• PubChem SID: 162027987
• PubChem CID: 71298613

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0906748
• LogD (pH = 7.4): 0.6644806
• Log P: 1.467159
• Molar Refractivity: 76.2314 cm^3
• Polarizability: 25.941357 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false