2,6-dichloro-N-(cyclopenta-1,3-dien-1-yl)-N-methylpyrimidin-4-amine

• ChemBase ID: 61618
• Molecular Formular: C10H9Cl2N3
• Molecular Mass: 242.10456
• Monoisotopic Mass: 241.01735266
• SMILES: c1(nc(cc(n1)Cl)N(C)C1=CC=CC1)Cl
• Canonical SMILES: Clc1nc(Cl)nc(c1)N(C1=CC=CC1)C
• InChI: InChI=1S/C10H9Cl2N3/c1-15(7-4-2-3-5-7)9-6-8(11)13-10(12)14-9/h2-4,6H,5H2,1H3
• InChIKey: UKHNQIUGBHLCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-(cyclopenta-1,3-dien-1-yl)-N-methylpyrimidin-4-amine
• IUPAC Traditional name: 2,6-dichloro-N-(cyclopenta-1,3-dien-1-yl)-N-methylpyrimidin-4-amine
• Synonyms: 2,6-Dichloro-N-(cyclopenta-1,3-dien-1-yl)-N-methylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD19982832
• PubChem SID: 162027359
• PubChem CID: 56773846

CALCULATED PROPERTIES

• Acid pKa: 14.074803
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1455324
• LogD (pH = 7.4): 3.1455326
• Log P: 3.1455326
• Molar Refractivity: 67.8523 cm^3
• Polarizability: 23.488173 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%