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

• ChemBase ID: 234377
• Molecular Formular: C11H18N4O3
• Molecular Mass: 254.28562
• Monoisotopic Mass: 254.13789046
• SMILES: c1(n(c(=O)[nH]c(=O)c1N1CCOCC1)CCC)N
• Canonical SMILES: CCCn1c(=O)[nH]c(=O)c(c1N)N1CCOCC1
• InChI: InChI=1S/C11H18N4O3/c1-2-3-15-9(12)8(10(16)13-11(15)17)14-4-6-18-7-5-14/h2-7,12H2,1H3,(H,13,16,17)
• InChIKey: IWENSFIJLBEVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06356484
• PubChem SID: 164290287
• PubChem CID: 251398

CALCULATED PROPERTIES

• Acid pKa: 9.723687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.54101163
• LogD (pH = 7.4): -0.54240197
• Log P: -0.5403613
• Molar Refractivity: 75.8433 cm^3
• Polarizability: 24.776253 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.248

Product Information

• Purity: 95%