1-(3-methoxypropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 40769
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: [nH]1c(=O)n(cc(c1=O)C#N)CCCOC
• Canonical SMILES: COCCCn1cc(C#N)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H11N3O3/c1-15-4-2-3-12-6-7(5-10)8(13)11-9(12)14/h6H,2-4H2,1H3,(H,11,13,14)
• InChIKey: QXTVFHWPTHLGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 1-(3-methoxypropyl)-2,4-dioxo-3H-pyrimidine-5-carbonitrile
• Synonyms: 1-(3-Methoxypropyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile

Database IDs

• MDL Number: MFCD00172961
• PubChem SID: 162045532
• PubChem CID: 2763640

CALCULATED PROPERTIES

• Acid pKa: 2.5089333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.712928
• LogD (pH = 7.4): -2.749233
• Log P: -0.80677205
• Molar Refractivity: 51.8285 cm^3
• Polarizability: 19.417442 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 157 °C; 156-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%