2-(4-{[(diphenylmethoxy)carbonyl]amino}-2-oxo-1,2-dihydropyrimidin-1-yl)acetic acid

• ChemBase ID: 293854
• Molecular Formular: C20H17N3O5
• Molecular Mass: 379.36608
• Monoisotopic Mass: 379.11682066
• SMILES: O=c1n(CC(=O)O)ccc(NC(=O)OC(c2ccccc2)c2ccccc2)n1
• Canonical SMILES: O=C(Nc1ccn(c(=O)n1)CC(=O)O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H17N3O5/c24-17(25)13-23-12-11-16(21-19(23)26)22-20(27)28-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,18H,13H2,(H,24,25)(H,21,22,26,27)
• InChIKey: VPWKJWIKZUONJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(diphenylmethoxy)carbonyl]amino}-2-oxo-1,2-dihydropyrimidin-1-yl)acetic acid
• IUPAC Traditional name: (4-{[(diphenylmethoxy)carbonyl]amino}-2-oxopyrimidin-1-yl)acetic acid
• Synonyms: (4-N-(Benzhydryloxycarbonyl)cytosine)-1-acetic acid

Database IDs

• CAS Number: 186046-78-6
• PubChem SID: 180679385
• PubChem CID: 15513042

CALCULATED PROPERTIES

• Acid pKa: 3.2012215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24737397
• LogD (pH = 7.4): -0.9229112
• Log P: 2.5235393
• Molar Refractivity: 98.8926 cm^3
• Polarizability: 38.07147 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%