ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate

C13H17N3O3 — CID 59556290

IUPACethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(C=O)CC2)nc1
InChIInChI=1S/C13H17N3O3/c1-2-19-12(18)11-7-14-13(15-8-11)16-5-3-10(9-17)4-6-16/h7-10H,2-6H2,1H3
InChIKeyYBYLFROOTJJEQB-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.07
Rot. Bonds4

About ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate

ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate (PubChem CID 59556290) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate
PubChem CID59556290
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Nameethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(C=O)CC2)nc1
InChIInChI=1S/C13H17N3O3/c1-2-19-12(18)11-7-14-13(15-8-11)16-5-3-10(9-17)4-6-16/h7-10H,2-6H2,1H3
InChIKeyYBYLFROOTJJEQB-UHFFFAOYSA-N
XLogP1.07
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate (CID 59556290) is ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCC(C=O)CC2)nc1.
What is the InChIKey of ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate?
The InChIKey is YBYLFROOTJJEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-19-12(18)11-7-14-13(15-8-11)16-5-3-10(9-17)4-6-16/h7-10H,2-6H2,1H3.
What are the key properties of ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate?
ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 59556290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).