2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)acetic acid

• ChemBase ID: 5294
• Molecular Formular: C20H15N3O3
• Molecular Mass: 345.3514
• Monoisotopic Mass: 345.11134136
• SMILES: c1nc2oc(c3ccccc3)c(c2c(NCC(=O)O)n1)c1ccccc1
• Canonical SMILES: OC(=O)CNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1
• InChI: InChI=1S/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)
• InChIKey: VXTCEUDVOCLEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)acetic acid
• IUPAC Traditional name: ({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)acetic acid
• Synonyms: N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE; (5,6-Diphenyl-furo[2,3-d]pyrimidin-4-ylamino)-acetic acid

Database IDs

• MDL Number: MFCD05156420
• PubChem SID: 99444124; 160968723
• PubChem CID: 848641

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6834555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4567714
• LogD (pH = 7.4): 0.6791714
• Log P: 3.3359916
• Molar Refractivity: 98.2578 cm^3
• Polarizability: 39.5255 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.58
• LOG S: -3.8
• Solubility (Water): 5.50e-02 g/l

PROPERTIES

Physical Property

• Partition Coefficient: 3.186

Product Information

• Purity: 93%

DETAILS

DrugBank - DB07653

Drug information: experimental