1H,2H,3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-dione hydrochloride

• ChemBase ID: 37552
• Molecular Formular: C7H10ClN3O2
• Molecular Mass: 203.6262
• Monoisotopic Mass: 203.04615426
• SMILES: c1(=O)[nH]c(=O)[nH]c2c1CCNC2.Cl
• Canonical SMILES: C1NCCc2c1[nH]c(=O)[nH]c2=O.Cl
• InChI: InChI=1S/C7H9N3O2.ClH/c11-6-4-1-2-8-3-5(4)9-7(12)10-6;/h8H,1-3H2,(H2,9,10,11,12);1H
• InChIKey: GFPQSICRFBUVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-dione hydrochloride
• IUPAC Traditional name: 1H,3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-dione hydrochloride
• Synonyms: 5,6,7,8-Tetrahydropyrido[3,4-d]pyrimidine-2,4(1H,3H)-dione hydrochloride

Database IDs

• MDL Number: MFCD12028208
• PubChem SID: 161000859
• PubChem CID: 46737004

CALCULATED PROPERTIES

• Acid pKa: 9.978846
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.2511225
• LogD (pH = 7.4): -2.5785875
• Log P: -1.636709
• Molar Refractivity: 42.3897 cm^3
• Polarizability: 15.940933 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false