5,6-diamino-1-butyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 233333
• Molecular Formular: C9H16N4O2
• Molecular Mass: 212.24894
• Monoisotopic Mass: 212.12732577
• SMILES: n1(c(=O)n(c(=O)c(c1N)N)C)CCCC
• Canonical SMILES: Cn1c(=O)n(CCCC)c(c(c1=O)N)N
• InChI: InChI=1S/C9H16N4O2/c1-3-4-5-13-7(11)6(10)8(14)12(2)9(13)15/h3-5,10-11H2,1-2H3
• InChIKey: OWZSVHVLJNZPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-1-butyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5,6-diamino-1-butyl-3-methylpyrimidine-2,4-dione
• Synonyms: 5,6-diamino-1-butyl-3-methylpyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 91260-72-9
• MDL Number: MFCD06335080
• PubChem SID: 164289243
• PubChem CID: 2114038

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46963313
• LogD (pH = 7.4): -0.46924934
• Log P: -0.46924445
• Molar Refractivity: 66.1972 cm^3
• Polarizability: 21.092361 Å^3
• Polar Surface Area: 92.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.111

Product Information

• Purity: 95%