6-chloro-N-(3,4-dihydro-2H-1-benzopyran-4-yl)pyrimidin-4-amine

• ChemBase ID: 235419
• Molecular Formular: C13H12ClN3O
• Molecular Mass: 261.70688
• Monoisotopic Mass: 261.0668897
• SMILES: c1(ncnc(c1)Cl)NC1c2c(OCC1)cccc2
• Canonical SMILES: Clc1ncnc(c1)NC1CCOc2c1cccc2
• InChI: InChI=1S/C13H12ClN3O/c14-12-7-13(16-8-15-12)17-10-5-6-18-11-4-2-1-3-9(10)11/h1-4,7-8,10H,5-6H2,(H,15,16,17)
• InChIKey: OFKUZSQTJXXYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(3,4-dihydro-2H-1-benzopyran-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(3,4-dihydro-2H-1-benzopyran-4-yl)pyrimidin-4-amine
• Synonyms: 6-chloro-N-(3,4-dihydro-2H-1-benzopyran-4-yl)pyrimidin-4-amine

Database IDs

• MDL Number: MFCD17293468
• PubChem SID: 164291329
• PubChem CID: 55024617

CALCULATED PROPERTIES

• Acid pKa: 17.076757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4550035
• LogD (pH = 7.4): 2.4561815
• Log P: 2.4561968
• Molar Refractivity: 72.7381 cm^3
• Polarizability: 26.686495 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.573

Product Information

• Purity: 95%