6-amino-3-methyl-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 232235
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: c1(=O)n(c(cc(=O)n1C)N)CCC
• Canonical SMILES: Cn1c(=O)n(CCC)c(cc1=O)N
• InChI: InChI=1S/C8H13N3O2/c1-3-4-11-6(9)5-7(12)10(2)8(11)13/h5H,3-4,9H2,1-2H3
• InChIKey: WPDWDWXAXRTNAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-methyl-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-3-methyl-1-propylpyrimidine-2,4-dione
• Synonyms: 6-Amino-3-methyl-1-propyl-1H-pyrimidine-2,4-dione

Database IDs

• CAS Number: 53681-48-4
• MDL Number: MFCD01677162
• PubChem SID: 164288145
• PubChem CID: 104563

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.031551108
• LogD (pH = 7.4): -0.029829852
• Log P: -0.029807862
• Molar Refractivity: 57.9713 cm^3
• Polarizability: 18.106443 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.287

Product Information

• Purity: 95%