methyl 2-(piperazin-1-yl)pyrimidine-5-carboxylate

• ChemBase ID: 65998
• Molecular Formular: C10H14N4O2
• Molecular Mass: 222.24376
• Monoisotopic Mass: 222.11167571
• SMILES: c1(ncc(C(=O)OC)cn1)N1CCNCC1
• Canonical SMILES: COC(=O)c1cnc(nc1)N1CCNCC1
• InChI: InChI=1S/C10H14N4O2/c1-16-9(15)8-6-12-10(13-7-8)14-4-2-11-3-5-14/h6-7,11H,2-5H2,1H3
• InChIKey: VJGHOGNHILBYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperazin-1-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-(piperazin-1-yl)pyrimidine-5-carboxylate
• Synonyms: Methyl 2-(piperazin-1-yl)pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD22126106
• PubChem SID: 162031737
• PubChem CID: 57471612

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5930943
• LogD (pH = 7.4): -0.9726632
• Log P: 0.30411395
• Molar Refractivity: 59.8776 cm^3
• Polarizability: 22.310743 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 122 °C; 121-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%