4,6-dichloro-2-(piperazin-1-yl)pyrimidine

• ChemBase ID: 804864
• Molecular Formular: C8H10Cl2N4
• Molecular Mass: 233.0978
• Monoisotopic Mass: 232.0282517
• SMILES: c1c(nc(nc1Cl)N1CCNCC1)Cl
• Canonical SMILES: Clc1nc(nc(c1)Cl)N1CCNCC1
• InChI: InChI=1S/C8H10Cl2N4/c9-6-5-7(10)13-8(12-6)14-3-1-11-2-4-14/h5,11H,1-4H2
• InChIKey: BNMHSJKRWZNYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-(piperazin-1-yl)pyrimidine
• Synonyms: 2-(PIPERAZIN-1-YL)-4,6-DICHLOROPYRIMIDINE

Database IDs

• CAS Number: 1017781-91-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9536158
• LogD (pH = 7.4): 0.66285366
• Log P: 1.9490807
• Molar Refractivity: 59.5845 cm^3
• Polarizability: 21.807058 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%