3-cyclohexyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile

HCID 349883

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Basic information

CAS: 36980-74-2
Standard SMILES: N#Cc1c[nH]c(=O)n(C2CCCCC2)c1=O
InChIKey: JVDPGAKKSKKQRE-UHFFFAOYSA-N
Molecular formula: C11H13N3O2
Average molar mass: 219.24 g/mol
Monoisotopic mass: 219.10077667

Names & identifiers

Preferred name: 3-cyclohexyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
IUPAC: 3-cyclohexyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile

Names & synonyms

3-cyclohexyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile36980-74-2DTXSID50325356RefChem:278785DTXCID30276473NSC409784NSC-4097843-Cyclohexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile5-Pyrimidinecarbonitrile, 1-cyclohexyl-1,2,3,6-tetrahydro-2,6-dioxo-

Database identifiers

CAS: 36980-74-2
PubChem CID: 349883
DTXSID: DTXSID50325356

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 73.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 399

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