4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one

C13H16N2O2 — CID 114552728

IUPAC4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one
SMILESCCC1CCC(=O)C(C(=O)c2ncccn2)C1
InChIInChI=1S/C13H16N2O2/c1-2-9-4-5-11(16)10(8-9)12(17)13-14-6-3-7-15-13/h3,6-7,9-10H,2,4-5,8H2,1H3
InChIKeyVNEFOFZWGMJCCS-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.05
Rot. Bonds3

About 4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one

4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one (PubChem CID 114552728) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one
PubChem CID114552728
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one
SMILESCCC1CCC(=O)C(C(=O)c2ncccn2)C1
InChIInChI=1S/C13H16N2O2/c1-2-9-4-5-11(16)10(8-9)12(17)13-14-6-3-7-15-13/h3,6-7,9-10H,2,4-5,8H2,1H3
InChIKeyVNEFOFZWGMJCCS-UHFFFAOYSA-N
XLogP2.05
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one?
The IUPAC name of 4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one (CID 114552728) is 4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one.
What is the SMILES notation for 4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one?
The canonical SMILES for 4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one is CCC1CCC(=O)C(C(=O)c2ncccn2)C1.
What is the InChIKey of 4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one?
The InChIKey is VNEFOFZWGMJCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-9-4-5-11(16)10(8-9)12(17)13-14-6-3-7-15-13/h3,6-7,9-10H,2,4-5,8H2,1H3.
What are the key properties of 4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one?
4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one has a molecular weight of 232.28 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(pyrimidine-2-carbonyl)cyclohexan-1-one is sourced from PubChem (CID 114552728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).