4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile

C13H15N3O2S — CID 137257354

IUPAC4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(C2CCCCC2)nc(SCC=O)[nH]c1=O
InChIInChI=1S/C13H15N3O2S/c14-8-10-11(9-4-2-1-3-5-9)15-13(16-12(10)18)19-7-6-17/h6,9H,1-5,7H2,(H,15,16,18)
InChIKeyONMVXSJRFPJBLV-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.98
Rot. Bonds4

About 4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile

4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 137257354) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile
PubChem CID137257354
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(C2CCCCC2)nc(SCC=O)[nH]c1=O
InChIInChI=1S/C13H15N3O2S/c14-8-10-11(9-4-2-1-3-5-9)15-13(16-12(10)18)19-7-6-17/h6,9H,1-5,7H2,(H,15,16,18)
InChIKeyONMVXSJRFPJBLV-UHFFFAOYSA-N
XLogP1.98
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile (CID 137257354) is 4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile is N#Cc1c(C2CCCCC2)nc(SCC=O)[nH]c1=O.
What is the InChIKey of 4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is ONMVXSJRFPJBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c14-8-10-11(9-4-2-1-3-5-9)15-13(16-12(10)18)19-7-6-17/h6,9H,1-5,7H2,(H,15,16,18).
What are the key properties of 4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile?
4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 277.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-oxo-2-(2-oxoethylsulfanyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 137257354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).