methyl 4-{4-amino-5-oxo-5H-chromeno[4,3-d]pyrimidin-2-yl}benzoate

• ChemBase ID: 193138
• Molecular Formular: C19H13N3O4
• Molecular Mass: 347.32422
• Monoisotopic Mass: 347.09060591
• SMILES: c12c(nc(nc2N)c2ccc(C(=O)OC)cc2)c2c(oc1=O)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(N)c2c(n1)c1ccccc1oc2=O
• InChI: InChI=1S/C19H13N3O4/c1-25-18(23)11-8-6-10(7-9-11)17-21-15-12-4-2-3-5-13(12)26-19(24)14(15)16(20)22-17/h2-9H,1H3,(H2,20,21,22)
• InChIKey: REPAXWWGYXTMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-amino-5-oxo-5H-chromeno[4,3-d]pyrimidin-2-yl}benzoate
• IUPAC Traditional name: methyl 4-{4-amino-5-oxochromeno[4,3-d]pyrimidin-2-yl}benzoate

Database IDs

• PubChem SID: 164249048
• PubChem CID: 787718

CALCULATED PROPERTIES

• Acid pKa: 17.35024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.963144
• LogD (pH = 7.4): 3.9653583
• Log P: 3.9653866
• Molar Refractivity: 105.6817 cm^3
• Polarizability: 37.16242 Å^3
• Polar Surface Area: 104.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds