2-amino-4-(2-hydroxyethoxy)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

• ChemBase ID: 39963
• Molecular Formular: C7H8N4O3
• Molecular Mass: 196.16342
• Monoisotopic Mass: 196.05964014
• SMILES: n1c(c(c(=O)[nH]c1N)C#N)OCCO
• Canonical SMILES: Nc1nc(OCCO)c(c(=O)[nH]1)C#N
• InChI: InChI=1S/C7H8N4O3/c8-3-4-5(13)10-7(9)11-6(4)14-2-1-12/h12H,1-2H2,(H3,9,10,11,13)
• InChIKey: LMRYNJIHZGCSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-hydroxyethoxy)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-hydroxyethoxy)-6-oxo-1H-pyrimidine-5-carbonitrile
• Synonyms: 2-Amino-4-(2-hydroxyethoxy)-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile

Database IDs

• CAS Number: 126865-37-0
• MDL Number: MFCD00172358
• PubChem SID: 161003270
• PubChem CID: 2766692

CALCULATED PROPERTIES

• Acid pKa: 7.224726
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.422531
• LogD (pH = 7.4): -1.7439494
• Log P: -1.4148972
• Molar Refractivity: 55.5241 cm^3
• Polarizability: 17.087212 Å^3
• Polar Surface Area: 120.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280 °C; 278-280°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%