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

• ChemBase ID: 234763
• Molecular Formular: C12H20N4O3
• Molecular Mass: 268.3122
• Monoisotopic Mass: 268.15354052
• SMILES: c1(n(c(=O)[nH]c(=O)c1N1CCOCC1)CCCC)N
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N1CCOCC1
• InChI: InChI=1S/C12H20N4O3/c1-2-3-4-16-10(13)9(11(17)14-12(16)18)15-5-7-19-8-6-15/h2-8,13H2,1H3,(H,14,17,18)
• InChIKey: CXZMRDBYMPMQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06356449
• PubChem SID: 164290673
• PubChem CID: 2497377

CALCULATED PROPERTIES

• Acid pKa: 9.723672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.096442886
• LogD (pH = 7.4): -0.09783335
• Log P: -0.095792644
• Molar Refractivity: 80.4443 cm^3
• Polarizability: 26.601526 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.281

Product Information

• Purity: 95%