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

• ChemBase ID: 267522
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: n1(c(c(c(=O)[nH]c1=O)N)N)CC
• Canonical SMILES: CCn1c(N)c(N)c(=O)[nH]c1=O
• InChI: InChI=1S/C6H10N4O2/c1-2-10-4(8)3(7)5(11)9-6(10)12/h2,7-8H2,1H3,(H,9,11,12)
• InChIKey: HEXZSEOAILCDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12805517
• PubChem SID: 164323432
• PubChem CID: 21916360

CALCULATED PROPERTIES

• Acid pKa: 9.740296
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.660441
• LogD (pH = 7.4): -1.6619734
• Log P: -1.6600115
• Molar Refractivity: 52.1755 cm^3
• Polarizability: 15.628333 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.295

Product Information

• Purity: 95%