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

• ChemBase ID: 230990
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CCC
• Canonical SMILES: CCCn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C7H11N3O2/c1-2-3-10-5(8)4-6(11)9-7(10)12/h4H,2-3,8H2,1H3,(H,9,11,12)
• InChIKey: KTWOUYVBZDZRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53681-47-3
• MDL Number: MFCD00075365
• PubChem SID: 164286900
• PubChem CID: 104562

CALCULATED PROPERTIES

• Acid pKa: 9.968892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25530848
• LogD (pH = 7.4): -0.25466377
• Log P: -0.25348392
• Molar Refractivity: 53.0746 cm^3
• Polarizability: 16.28176 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.269

Product Information

• Purity: 95%