2-(5-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethyl carbamate

• ChemBase ID: 126423
• Molecular Formular: C11H17N3O5
• Molecular Mass: 271.26978
• Monoisotopic Mass: 271.11682066
• SMILES: CCCCC1(C(=O)NC(=O)NC1=O)CCOC(=O)N
• Canonical SMILES: CCCCC1(CCOC(=O)N)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)
• InChIKey: ZWGPHQZXAPWKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethyl carbamate
• IUPAC Traditional name: carbubarb
• Synonyms: Carbubarb; Carbubarb

Database IDs

• CAS Number: 960-05-4
• PubChem SID: 162220757
• PubChem CID: 13743
• Chemspider ID: 13148
• Unique Ingredient Identifier: SIW4YR11ST
• Wikipedia Title: Carbubarb

CALCULATED PROPERTIES

• Acid pKa: 8.183793
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.27624512
• LogD (pH = 7.4): 0.21179995
• Log P: 0.2771334
• Molar Refractivity: 63.2112 cm^3
• Polarizability: 24.870169 Å^3
• Polar Surface Area: 127.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true