(2-amino-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-5-yl)urea

• ChemBase ID: 160536
• Molecular Formular: C5H7N5O3
• Molecular Mass: 185.14078
• Monoisotopic Mass: 185.05488911
• SMILES: N1C(=NC(=O)C(C1=O)NC(=O)N)N
• Canonical SMILES: NC(=O)NC1C(=O)NC(=NC1=O)N
• InChI: InChI=1S/C5H7N5O3/c6-4-9-2(11)1(3(12)10-4)8-5(7)13/h1H,(H3,7,8,13)(H3,6,9,10,11,12)
• InChIKey: NCULITOVIKCFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-5-yl)urea
• IUPAC Traditional name: 2-amino-4,6-dioxo-3,5-dihydropyrimidin-5-ylurea
• Synonyms: (2-Amino-1,4,5,6-tetrahydro-4,6-dioxo-5-pyrimidinyl)urea; 2-Amino-5-ureido-4,6-pyrimidinedione

Database IDs

• CAS Number: 21823-25-6
• PubChem SID: 162254671
• PubChem CID: 4328517

CALCULATED PROPERTIES

• Acid pKa: 11.718069
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.9900944
• LogD (pH = 7.4): -2.9900768
• Log P: -2.9900575
• Molar Refractivity: 39.0702 cm^3
• Polarizability: 15.032168 Å^3
• Polar Surface Area: 139.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: >400°C

Safety Information

• Storage Condition: -20°C Freezer