5-isocyanato-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 117939
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: n1(c(=O)n(cc(c1=O)N=C=O)C)C
• Canonical SMILES: O=C=Nc1cn(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C7H7N3O3/c1-9-3-5(8-4-11)6(12)10(2)7(9)13/h3H,1-2H3
• InChIKey: AVVKLXBLKNTARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-isocyanato-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 5-isocyanato-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 39513-61-6
• MDL Number: MFCD11934275
• PubChem SID: 162089725
• PubChem CID: 21825799

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7091048
• LogD (pH = 7.4): -0.7091048
• Log P: -0.7091048
• Molar Refractivity: 42.807 cm^3
• Polarizability: 15.753876 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.288

Product Information

• Purity: 95+%