ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate

C13H16N2O2 — CID 178137636

IUPACethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2=CCCCC2)nc1
InChIInChI=1S/C13H16N2O2/c1-2-17-13(16)11-8-14-12(15-9-11)10-6-4-3-5-7-10/h6,8-9H,2-5,7H2,1H3
InChIKeyLFQADBAMIRSIAX-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.61
Rot. Bonds3

About ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate

ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate (PubChem CID 178137636) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate
PubChem CID178137636
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2=CCCCC2)nc1
InChIInChI=1S/C13H16N2O2/c1-2-17-13(16)11-8-14-12(15-9-11)10-6-4-3-5-7-10/h6,8-9H,2-5,7H2,1H3
InChIKeyLFQADBAMIRSIAX-UHFFFAOYSA-N
XLogP2.61
TPSA52.08 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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate (CID 178137636) is ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C2=CCCCC2)nc1.
What is the InChIKey of ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate?
The InChIKey is LFQADBAMIRSIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-17-13(16)11-8-14-12(15-9-11)10-6-4-3-5-7-10/h6,8-9H,2-5,7H2,1H3.
What are the key properties of ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate?
ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 178137636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).