1-[3-(propylamino)propyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 185347
• Molecular Formular: C10H17N3O2
• Molecular Mass: 211.26088
• Monoisotopic Mass: 211.1320768
• SMILES: [nH]1c(=O)n(ccc1=O)CCCNCCC
• Canonical SMILES: CCCNCCCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C10H17N3O2/c1-2-5-11-6-3-7-13-8-4-9(14)12-10(13)15/h4,8,11H,2-3,5-7H2,1H3,(H,12,14,15)
• InChIKey: IGHRRSYNMNYEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(propylamino)propyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[3-(propylamino)propyl]-3H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164241257
• PubChem CID: 1794920

CALCULATED PROPERTIES

• Acid pKa: 9.908704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2907097
• LogD (pH = 7.4): -2.9043458
• Log P: -0.9230128
• Molar Refractivity: 57.7284 cm^3
• Polarizability: 22.142618 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds