5,6-diamino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 166809
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: n1(c(=O)n(c(c(c1=O)N)N)C)C
• Canonical SMILES: Nc1n(C)c(=O)n(c(=O)c1N)C
• InChI: InChI=1S/C6H10N4O2/c1-9-4(8)3(7)5(11)10(2)6(9)12/h7-8H2,1-2H3
• InChIKey: BGQNOPFTJROKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5,6-diamino-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 5,6-Diamino-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione; 4,5-Diamino-1,3-dimethyl-2,6-dioxotetrahydropyrimidine; 4,5-Diamino-1,3-dimethylpyrimidine-2,6-dione; NSC 15493; 5,6-Diamino-1,3-dimethyl Uracil; 5,6-diamino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 5440-00-6
• MDL Number: MFCD00006551
• PubChem SID: 162260942
• PubChem CID: 79501

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7935634
• LogD (pH = 7.4): -1.7931488
• Log P: -1.7931435
• Molar Refractivity: 52.3236 cm^3
• Polarizability: 15.628333 Å^3
• Polar Surface Area: 92.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Brown Solid
• Melting Point: 193-194°C; 210 - 214°C
• Hydrophobicity(logP): -1.698

Product Information

• Purity: 95%