6-amino-5-(piperidin-1-yl)-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 234375
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: c1(n(c(=O)[nH]c(=O)c1N1CCCCC1)CCC)N
• Canonical SMILES: CCCn1c(=O)[nH]c(=O)c(c1N)N1CCCCC1
• InChI: InChI=1S/C12H20N4O2/c1-2-6-16-10(13)9(11(17)14-12(16)18)15-7-4-3-5-8-15/h2-8,13H2,1H3,(H,14,17,18)
• InChIKey: GKWAVAILGSGDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(piperidin-1-yl)-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(piperidin-1-yl)-1-propyl-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-5-piperidin-1-yl-1-propylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD06356488
• PubChem SID: 164290285
• PubChem CID: 2497579

CALCULATED PROPERTIES

• Acid pKa: 9.724461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49786976
• LogD (pH = 7.4): 0.52607256
• Log P: 0.52850527
• Molar Refractivity: 78.9108 cm^3
• Polarizability: 25.86701 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.29

Product Information

• Purity: 95%