6-chloro-N,N-dipropylpyrimidin-4-amine

• ChemBase ID: 48359
• Molecular Formular: C10H16ClN3
• Molecular Mass: 213.70714
• Monoisotopic Mass: 213.10327521
• SMILES: c1(cc(ncn1)Cl)N(CCC)CCC
• Canonical SMILES: CCCN(c1ncnc(c1)Cl)CCC
• InChI: InChI=1S/C10H16ClN3/c1-3-5-14(6-4-2)10-7-9(11)12-8-13-10/h7-8H,3-6H2,1-2H3
• InChIKey: YXNOZPKYQOLASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N,N-dipropylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N,N-dipropylpyrimidin-4-amine
• Synonyms: N-(6-Chloro-4-pyrimidinyl)-N,N-dipropylamine; 6-Chloro-N,N-dipropylpyrimidin-4-amine; 4-Chloro-6-(dipropylamino)pyrimidine

Database IDs

• CAS Number: 951885-40-8
• MDL Number: MFCD09801001
• PubChem SID: 162053122
• PubChem CID: 26370053

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3341618
• LogD (pH = 7.4): 3.3351073
• Log P: 3.3351195
• Molar Refractivity: 61.8757 cm^3
• Polarizability: 22.662605 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false