2-(pyrrolidin-3-ylmethyl)pyrimidine

• ChemBase ID: 63063
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: c1(ncccn1)CC1CNCC1
• Canonical SMILES: C1NCC(C1)Cc1ncccn1
• InChI: InChI=1S/C9H13N3/c1-3-11-9(12-4-1)6-8-2-5-10-7-8/h1,3-4,8,10H,2,5-7H2
• InChIKey: JOTVARMUVBKFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-3-ylmethyl)pyrimidine
• IUPAC Traditional name: 2-(pyrrolidin-3-ylmethyl)pyrimidine
• Synonyms: 2-Pyrrolidin-3-ylmethyl-pyrimidine

Database IDs

• MDL Number: MFCD18381707
• PubChem SID: 162028802
• PubChem CID: 66510010

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9505012
• LogD (pH = 7.4): -2.7426984
• Log P: 0.4151914
• Molar Refractivity: 47.6754 cm^3
• Polarizability: 18.466103 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false