6-amino-1-ethyl-5-(methylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 267524
• Molecular Formular: C7H12N4O2
• Molecular Mass: 184.19578
• Monoisotopic Mass: 184.09602564
• SMILES: n1(c(c(c(=O)[nH]c1=O)NC)N)CC
• Canonical SMILES: CCn1c(=O)[nH]c(=O)c(c1N)NC
• InChI: InChI=1S/C7H12N4O2/c1-3-11-5(8)4(9-2)6(12)10-7(11)13/h9H,3,8H2,1-2H3,(H,10,12,13)
• InChIKey: AJDVNYDSSFCVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-ethyl-5-(methylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-ethyl-5-(methylamino)-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-1-ethyl-5-(methylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD12797499
• PubChem SID: 164323434
• PubChem CID: 14712573

CALCULATED PROPERTIES

• Acid pKa: 9.733423
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2286143
• LogD (pH = 7.4): -1.2294337
• Log P: -1.2274312
• Molar Refractivity: 56.9501 cm^3
• Polarizability: 17.44548 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.881

Product Information

• Purity: 95%