1-[Bis(2-hydroxyethyl)amino]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
Basic information
- CAS
6939-54-4- Standard SMILES
N#Cc1cn(N(CCO)CCO)c(=O)[nH]c1=O- InChIKey
YKCSOHGDXCNMMK-UHFFFAOYSA-N- Molecular formula
- C9H12N4O4
- Average molar mass
- 240.22 g/mol
- Monoisotopic mass
- 240.08585488
Names & identifiers
- Preferred name
- 1-[Bis(2-hydroxyethyl)amino]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
- IUPAC
- 1-[bis(2-hydroxyethyl)amino]-2,4-dioxopyrimidine-5-carbonitrile
Names & synonyms
6939-54-41-[bis(2-hydroxyethyl)amino]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrileNSC57060DTXSID00288644NSC-57060ZINC01687805
Database identifiers
- CAS
6939-54-4- PubChem CID
- 245285
- DTXSID
DTXSID00288644
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 391
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Compound notes
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