5H,7H,8H-pyrano[4,3-d]pyrimidin-2-amine

• ChemBase ID: 58658
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: C1COCc2c1nc(nc2)N
• Canonical SMILES: Nc1ncc2c(n1)CCOC2
• InChI: InChI=1S/C7H9N3O/c8-7-9-3-5-4-11-2-1-6(5)10-7/h3H,1-2,4H2,(H2,8,9,10)
• InChIKey: HELHIZDMAGHEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,7H,8H-pyrano[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 5H,7H,8H-pyrano[4,3-d]pyrimidin-2-amine
• Synonyms: 7,8-Dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine

Database IDs

• CAS Number: 1211486-21-3
• MDL Number: MFCD15202267
• PubChem SID: 162063421
• PubChem CID: 46948751

CALCULATED PROPERTIES

• Acid pKa: 16.677303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16159375
• LogD (pH = 7.4): -0.15500057
• Log P: -0.15491581
• Molar Refractivity: 41.6676 cm^3
• Polarizability: 15.111445 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false