Product Name

  • Name

    5-Pyrimidinecarbonitrile, 2-amino-1,4-dihydro-4-oxo- (8CI,9CI)

  • EINECS
  • CAS No. 27058-50-0
  • Density 1.6 g/cm3
  • Solubility
  • Melting Point
  • Formula C5H4N4O
  • Boiling Point
  • Molecular Weight 136.113
  • Flash Point
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 27058-50-0 (5-Pyrimidinecarbonitrile, 2-amino-1,4-dihydro-4-oxo- (8CI,9CI))
  • Hazard Symbols
  • Synonyms 5-Pyrimidinecarbonitrile,2-amino-1,4-dihydro-4-oxo- (8CI,9CI);NSC 211330;
  • PSA 95.82000
  • LogP 0.21728

2-Amino-4-oxo-1,4-dihydropyrimidine-5-carbonitrile Specification

The 2-Amino-4-oxo-1,4-dihydropyrimidine-5-carbonitrile is an organic compound with the formula C5H4N4O. The IUPAC name of this chemical is 2-amino-6-oxo-1H-pyrimidine-5-carbonitrile. With the CAS registry number 27058-50-0, it is also named as 5-pyrimidinecarbonitrile, 2-amino-1,4-dihydro-4-oxo-. The product's category is Pyrimidine.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -1.30; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 59.7 Å2; (7)Index of Refraction: 1.731; (8)Molar Refractivity: 33.82 cm3; (9)Molar Volume: 84.6 cm3; (10)Polarizability: 13.4×10-24 cm3; (11)Surface Tension: 78.8 dyne/cm; (12)Tautomer Count: 9; (13)Exact Mass: 136.038511; (14)MonoIsotopic Mass: 136.038511; (15)Topological Polar Surface Area: 91.3; (16)Heavy Atom Count: 10; (17)Complexity: 279.

Preparation of 2-Amino-4-oxo-1,4-dihydropyrimidine-5-carbonitrile: It can be obtained by 3-methyl-2,4-dioxo-1-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-carbonitrile and guanidine; nitrate. This reaction needs reagent NaOEt and solvent ethanol by heating. The reaction time is 5 hours. The yield is 68%.

2-Amino-4-oxo-1,4-dihydropyrimidine-5-carbonitrile can be obtained by 3-methyl-2,4-dioxo-1-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-carbonitrile and guanidine; nitrate

People can use the following data to convert to the molecule structure.
1. SMILES:O=C1C(/C#N)=C\N=C(\N)N1
2. InChI:InChI=1/C5H4N4O/c6-1-3-2-8-5(7)9-4(3)10/h2H,(H3,7,8,9,10)
3. InChIKey:YAKNECSSHHNRNA-UHFFFAOYAL

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