1,3-dimethyl-5-[(methylamino)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 253933
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: n1(c(=O)n(cc(c1=O)CNC)C)C
• Canonical SMILES: CNCc1cn(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C8H13N3O2/c1-9-4-6-5-10(2)8(13)11(3)7(6)12/h5,9H,4H2,1-3H3
• InChIKey: VYDDVWFXIYSXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-[(methylamino)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-5-[(methylamino)methyl]pyrimidine-2,4-dione
• Synonyms: 1,3-dimethyl-5-[(methylamino)methyl]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD09392375
• PubChem SID: 164309843
• PubChem CID: 22108618

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9728894
• LogD (pH = 7.4): -2.4557977
• Log P: -0.96746093
• Molar Refractivity: 48.3266 cm^3
• Polarizability: 18.47799 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): -1.176

Product Information

• Purity: 95%