ethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate

C18H27ClN6O4 — CID 71863719

IUPACethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(Cl)c(N3CCN(C(=O)OCC)CC3)n2)CC1
InChIInChI=1S/C18H27ClN6O4/c1-3-28-17(26)24-9-5-22(6-10-24)15-14(19)13-20-16(21-15)23-7-11-25(12-8-23)18(27)29-4-2/h13H,3-12H2,1-2H3
InChIKeyZIBSMKFXWDJQGO-UHFFFAOYSA-N
MW426.91 g/mol
LogP1.69
Rot. Bonds4

About ethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 71863719) has the molecular formula C18H27ClN6O4 and a molecular weight of 426.91 g/mol. Its IUPAC name is ethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID71863719
Molecular FormulaC18H27ClN6O4
Molecular Weight426.91 g/mol
Exact Mass426.18
IUPAC Nameethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(Cl)c(N3CCN(C(=O)OCC)CC3)n2)CC1
InChIInChI=1S/C18H27ClN6O4/c1-3-28-17(26)24-9-5-22(6-10-24)15-14(19)13-20-16(21-15)23-7-11-25(12-8-23)18(27)29-4-2/h13H,3-12H2,1-2H3
InChIKeyZIBSMKFXWDJQGO-UHFFFAOYSA-N
XLogP1.69
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 71863719) is ethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncc(Cl)c(N3CCN(C(=O)OCC)CC3)n2)CC1.
What is the InChIKey of ethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZIBSMKFXWDJQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6O4/c1-3-28-17(26)24-9-5-22(6-10-24)15-14(19)13-20-16(21-15)23-7-11-25(12-8-23)18(27)29-4-2/h13H,3-12H2,1-2H3.
What are the key properties of ethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 426.91 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71863719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).