6-amino-1-butyl-5-[(2-methoxyethyl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 230748
• Molecular Formular: C11H20N4O3
• Molecular Mass: 256.3015
• Monoisotopic Mass: 256.15354052
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCOC)N)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)NCCOC
• InChI: InChI=1S/C11H20N4O3/c1-3-4-6-15-9(12)8(13-5-7-18-2)10(16)14-11(15)17/h13H,3-7,12H2,1-2H3,(H,14,16,17)
• InChIKey: UENRHPCCGGDXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-butyl-5-[(2-methoxyethyl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-butyl-5-[(2-methoxyethyl)amino]-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-butyl-5-(2-methoxy-ethylamino)-1H-pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD03949033
• PubChem SID: 164286658
• PubChem CID: 2341170

CALCULATED PROPERTIES

• Acid pKa: 9.731767
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3079142
• LogD (pH = 7.4): -0.30931824
• Log P: -0.30731565
• Molar Refractivity: 77.1186 cm^3
• Polarizability: 25.485249 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.036

Product Information

• Purity: 95%