6-(methylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 288229
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: O=c1[nH]c(=O)cc(NC)[nH]1
• Canonical SMILES: CNc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C5H7N3O2/c1-6-3-2-4(9)8-5(10)7-3/h2H,1H3,(H3,6,7,8,9,10)
• InChIKey: ISUVRRPGXQIRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-(methylamino)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-(Methylamino)pyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 34284-87-2
• MDL Number: MFCD01346696
• PubChem SID: 180673760
• PubChem CID: 255440

CALCULATED PROPERTIES

• Acid pKa: 9.643045
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.92394084
• LogD (pH = 7.4): -0.92635626
• Log P: -0.92390996
• Molar Refractivity: 43.6799 cm^3
• Polarizability: 12.646898 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%