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Molecule
N-(1,4,5,6-Tetrahydro-4,6-Dioxo-2-Pyrimidinyl)Cyanamide
CAS: 55067-10-2 · C5H4N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55067-10-2
- Molecular Formula
- C5H4N4O2
- Molecular Mass
- 152.11 g/mol
Identifiers
CAS Registry Number
55067-10-2
SMILES
N#CN=C1N=C(O)CC(O)=N1
InChI Key
JCHNBNRIALLIDT-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4O2/c6-2-7-5-8-3(10)1-4(11)9-5/h1H2,(H2,7,8,9,10,11)
Names and Synonyms
- N-(1,4,5,6-Tetrahydro-4,6-Dioxo-2-Pyrimidinyl)Cyanamide Systematic Name
- Cyanamide, N-(1,4,5,6-tetrahydro-4,6-dioxo-2-pyrimidinyl)- Synonym
- Cyanamide, (1,4,5,6-tetrahydro-4,6-dioxo-2-pyrimidinyl)- Synonym
- 2-Pyrimidinecarbamonitrile, 4,6-dihydroxy- Synonym
- N-(1,4,5,6-Tetrahydro-4,6-dioxo-2-pyrimidinyl)cyanamide Synonym
- Cyanoiminobarbituric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.11 g/mol | CAS Common Chemistry |
| 152.113 g/mol | RDKit | |
| Canonical SMILES | N#CNC1=NC(=O)CC(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4O2/c6-2-7-5-8-3(10)1-4(11)9-5/h1H2,(H2,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JCHNBNRIALLIDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(1,4,5,6-Tetrahydro-4,6-dioxo-2-pyrimidinyl)cyanamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 101.33 Ų | RDKit |
| LogP | 0.14017999999999997 | RDKit |
| 0.1402 | RDKit | |
| Molar Refractivity | 37.79259999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 152.033425368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 152.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N4O2.
