5,6-diamino-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 269986
• Molecular Formular: C7H12N4O2
• Molecular Mass: 184.19578
• Monoisotopic Mass: 184.09602564
• SMILES: n1(c(c(c(=O)[nH]c1=O)N)N)CCC
• Canonical SMILES: CCCn1c(N)c(N)c(=O)[nH]c1=O
• InChI: InChI=1S/C7H12N4O2/c1-2-3-11-5(9)4(8)6(12)10-7(11)13/h2-3,8-9H2,1H3,(H,10,12,13)
• InChIKey: YOMSKQSCRYRZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5,6-diamino-1-propyl-3H-pyrimidine-2,4-dione
• Synonyms: 5,6-diamino-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD12767180
• PubChem SID: 164325896
• PubChem CID: 10631341

CALCULATED PROPERTIES

• Acid pKa: 9.739848
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1379163
• LogD (pH = 7.4): -1.1394529
• Log P: -1.1374892
• Molar Refractivity: 56.6995 cm^3
• Polarizability: 17.44548 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.766

Product Information

• Purity: 95%