ethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate

C17H26N2O2 — CID 157438912

IUPACethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate
SMILESCCOC(=O)CCCCc1cnc(C2CCCCC2)nc1
InChIInChI=1S/C17H26N2O2/c1-2-21-16(20)11-7-6-8-14-12-18-17(19-13-14)15-9-4-3-5-10-15/h12-13,15H,2-11H2,1H3
InChIKeyBRKXFTMZSLSYKO-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.80
Rot. Bonds7

About ethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate

ethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate (PubChem CID 157438912) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate
PubChem CID157438912
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate
SMILESCCOC(=O)CCCCc1cnc(C2CCCCC2)nc1
InChIInChI=1S/C17H26N2O2/c1-2-21-16(20)11-7-6-8-14-12-18-17(19-13-14)15-9-4-3-5-10-15/h12-13,15H,2-11H2,1H3
InChIKeyBRKXFTMZSLSYKO-UHFFFAOYSA-N
XLogP3.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate?
The IUPAC name of ethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate (CID 157438912) is ethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate.
What is the SMILES notation for ethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate?
The canonical SMILES for ethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate is CCOC(=O)CCCCc1cnc(C2CCCCC2)nc1.
What is the InChIKey of ethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate?
The InChIKey is BRKXFTMZSLSYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-2-21-16(20)11-7-6-8-14-12-18-17(19-13-14)15-9-4-3-5-10-15/h12-13,15H,2-11H2,1H3.
What are the key properties of ethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate?
ethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate has a molecular weight of 290.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-cyclohexylpyrimidin-5-yl)pentanoate is sourced from PubChem (CID 157438912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).