6-amino-1-butyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 229875
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CCCC
• Canonical SMILES: CCCCn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C8H13N3O2/c1-2-3-4-11-6(9)5-7(12)10-8(11)13/h5H,2-4,9H2,1H3,(H,10,12,13)
• InChIKey: MKBLKULBTBPLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-butyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-butyl-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-butyl-1H-pyrimidine-2,4-dione

Database IDs

• CAS Number: 53681-49-5
• MDL Number: MFCD03957580
• PubChem SID: 164285785
• PubChem CID: 2428996

CALCULATED PROPERTIES

• Acid pKa: 9.968877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18926059
• LogD (pH = 7.4): 0.18990487
• Log P: 0.19108474
• Molar Refractivity: 57.6756 cm^3
• Polarizability: 18.106443 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 0.26

Product Information

• Purity: 95%