ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate

C14H20N4O4 — CID 58844943

IUPACethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCNC(C(=O)OCC)C2)nc1
InChIInChI=1S/C14H20N4O4/c1-3-21-12(19)10-7-16-14(17-8-10)18-6-5-15-11(9-18)13(20)22-4-2/h7-8,11,15H,3-6,9H2,1-2H3
InChIKeyONYYYTNLGDJXAU-UHFFFAOYSA-N
MW308.34 g/mol
LogP-0.01
Rot. Bonds5

About ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate

ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate (PubChem CID 58844943) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate
PubChem CID58844943
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Nameethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCNC(C(=O)OCC)C2)nc1
InChIInChI=1S/C14H20N4O4/c1-3-21-12(19)10-7-16-14(17-8-10)18-6-5-15-11(9-18)13(20)22-4-2/h7-8,11,15H,3-6,9H2,1-2H3
InChIKeyONYYYTNLGDJXAU-UHFFFAOYSA-N
XLogP-0.01
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate (CID 58844943) is ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCNC(C(=O)OCC)C2)nc1.
What is the InChIKey of ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate?
The InChIKey is ONYYYTNLGDJXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-3-21-12(19)10-7-16-14(17-8-10)18-6-5-15-11(9-18)13(20)22-4-2/h7-8,11,15H,3-6,9H2,1-2H3.
What are the key properties of ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate?
ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate has a molecular weight of 308.34 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 58844943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).