1-(azepan-1-yl)-3-(2,6-dichloropyridin-4-yl)urea

• ChemBase ID: 84215
• Molecular Formular: C12H16Cl2N4O
• Molecular Mass: 303.18764
• Monoisotopic Mass: 302.07011651
• SMILES: n1c(cc(cc1Cl)NC(=O)NN1CCCCCC1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)NN1CCCCCC1
• InChI: InChI=1S/C12H16Cl2N4O/c13-10-7-9(8-11(14)16-10)15-12(19)17-18-5-3-1-2-4-6-18/h7-8H,1-6H2,(H2,15,16,17,19)
• InChIKey: YJZBKBHGXVPUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-(2,6-dichloropyridin-4-yl)urea
• IUPAC Traditional name: 1-(azepan-1-yl)-3-(2,6-dichloropyridin-4-yl)urea
• Synonyms: N-azepan-1-yl-N'-(2,6-dichloro-4-pyridyl)urea

Database IDs

• MDL Number: MFCD00124822
• PubChem SID: 162071331
• PubChem CID: 2781669

CALCULATED PROPERTIES

• Acid pKa: 11.907702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4723046
• LogD (pH = 7.4): 2.472397
• Log P: 2.4724112
• Molar Refractivity: 79.0094 cm^3
• Polarizability: 29.30235 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true