4-{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino}benzamide

• ChemBase ID: 6180
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: c1(nc(OCC2CCCCC2)c(N=O)c(N)n1)Nc1ccc(cc1)C(=O)N
• Canonical SMILES: O=Nc1c(OCC2CCCCC2)nc(nc1N)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)
• InChIKey: YBKLJTXDSBEVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino}benzamide
• IUPAC Traditional name: 4-{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino}benzamide
• Synonyms: 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE

Database IDs

• PubChem SID: 99445043; 160969605
• PubChem CID: 5289411

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.610725
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.056344
• LogD (pH = 7.4): 4.063281
• Log P: 4.063397
• Molar Refractivity: 103.3419 cm^3
• Polarizability: 37.160816 Å^3
• Polar Surface Area: 145.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.16
• LOG S: -3.9
• Solubility (Water): 4.71e-02 g/l

DETAILS

DrugBank - DB08572

Drug information: experimental