6-chloro-N-(prop-2-en-1-yl)pyrimidin-4-amine

• ChemBase ID: 49325
• Molecular Formular: C7H8ClN3
• Molecular Mass: 169.61152
• Monoisotopic Mass: 169.04067495
• SMILES: n1c(cc(nc1)Cl)NCC=C
• Canonical SMILES: Clc1cc(NCC=C)ncn1
• InChI: InChI=1S/C7H8ClN3/c1-2-3-9-7-4-6(8)10-5-11-7/h2,4-5H,1,3H2,(H,9,10,11)
• InChIKey: FUCXOGHDCBOSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(prop-2-en-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(prop-2-en-1-yl)pyrimidin-4-amine
• Synonyms: N-Allyl-6-chloro-4-pyrimidinamine

Database IDs

• MDL Number: MFCD13562387
• PubChem SID: 162054088
• PubChem CID: 53410812

CALCULATED PROPERTIES

• Acid pKa: 18.650421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6711445
• LogD (pH = 7.4): 1.6724265
• Log P: 1.6724428
• Molar Refractivity: 48.2584 cm^3
• Polarizability: 16.911121 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false