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

• ChemBase ID: 253794
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1(c(=O)n(cc(c1=O)N)C)C
• Canonical SMILES: O=c1n(C)cc(c(=O)n1C)N
• InChI: InChI=1S/C6H9N3O2/c1-8-3-4(7)5(10)9(2)6(8)11/h3H,7H2,1-2H3
• InChIKey: KPADHLBAZFIMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 49738-24-1
• MDL Number: MFCD09388770
• PubChem SID: 164309704
• PubChem CID: 250711

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2919441
• LogD (pH = 7.4): -1.2919441
• Log P: -1.2919441
• Molar Refractivity: 39.3876 cm^3
• Polarizability: 14.46144 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.771

Product Information

• Purity: 95%