4-chloro-N,N-dimethyl-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 278452
• Molecular Formular: C9H14ClN3
• Molecular Mass: 199.68056
• Monoisotopic Mass: 199.08762514
• SMILES: c1(nc(cc(n1)C(C)C)Cl)N(C)C
• Canonical SMILES: Clc1cc(nc(n1)N(C)C)C(C)C
• InChI: InChI=1S/C9H14ClN3/c1-6(2)7-5-8(10)12-9(11-7)13(3)4/h5-6H,1-4H3
• InChIKey: XWPZRYPBAHYNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-dimethyl-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-isopropyl-N,N-dimethylpyrimidin-2-amine
• Synonyms: 4-chloro-N,N-dimethyl-6-(propan-2-yl)pyrimidin-2-amine

Database IDs

• MDL Number: MFCD14607584
• PubChem SID: 164334362
• PubChem CID: 20284967

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0313933
• LogD (pH = 7.4): 3.0356252
• Log P: 3.0356796
• Molar Refractivity: 56.7559 cm^3
• Polarizability: 20.752794 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.767

Product Information

• Purity: 95%