6-chloro-N-(oxan-4-ylmethyl)pyrimidin-4-amine

• ChemBase ID: 50048
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: n1c(cc(nc1)Cl)NCC1CCOCC1
• Canonical SMILES: Clc1ncnc(c1)NCC1CCOCC1
• InChI: InChI=1S/C10H14ClN3O/c11-9-5-10(14-7-13-9)12-6-8-1-3-15-4-2-8/h5,7-8H,1-4,6H2,(H,12,13,14)
• InChIKey: BXXXJQIFQFBORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(oxan-4-ylmethyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(oxan-4-ylmethyl)pyrimidin-4-amine
• Synonyms: 6-Chloro-N-(tetrahydro-2H-pyran-4-ylmethyl)-4-pyrimidinamine

Database IDs

• MDL Number: MFCD13562854
• PubChem SID: 162054811
• PubChem CID: 53410290

CALCULATED PROPERTIES

• Acid pKa: 19.824156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3615689
• LogD (pH = 7.4): 1.362962
• Log P: 1.3629798
• Molar Refractivity: 62.3892 cm^3
• Polarizability: 22.66614 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false