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

• ChemBase ID: 48350
• Molecular Formular: C10H12ClN3
• Molecular Mass: 209.67538
• Monoisotopic Mass: 209.07197508
• SMILES: c1(cc(ncn1)Cl)N(CC=C)CC=C
• Canonical SMILES: C=CCN(c1ncnc(c1)Cl)CC=C
• InChI: InChI=1S/C10H12ClN3/c1-3-5-14(6-4-2)10-7-9(11)12-8-13-10/h3-4,7-8H,1-2,5-6H2
• InChIKey: BWAALBRZWRTHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561818
• PubChem SID: 162053113
• PubChem CID: 53410669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0381587
• LogD (pH = 7.4): 3.0389483
• Log P: 3.0389583
• Molar Refractivity: 61.6559 cm^3
• Polarizability: 22.17459 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false