6-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 42875
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CCCC1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1CN1CCCC1
• InChI: InChI=1S/C10H15N3O2/c1-7-8(6-13-4-2-3-5-13)9(14)12-10(15)11-7/h2-6H2,1H3,(H2,11,12,14,15)
• InChIKey: WQEOCELMACWGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-Methyl-5-(1-pyrrolidinylmethyl)-2,4(1H,3H)-pyrimidinedione

Database IDs

• MDL Number: MFCD10758054
• PubChem SID: 162047638
• PubChem CID: 25918883

CALCULATED PROPERTIES

• Acid pKa: 10.001424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6280258
• LogD (pH = 7.4): -2.0391495
• Log P: -0.78175324
• Molar Refractivity: 57.188 cm^3
• Polarizability: 21.425251 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%