ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate

C17H26N4O4 — CID 46739184

IUPACethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1C
InChIInChI=1S/C17H26N4O4/c1-6-24-14(22)13-11-18-15(19-12(13)2)20-7-9-21(10-8-20)16(23)25-17(3,4)5/h11H,6-10H2,1-5H3
InChIKeyXFJMNTNCTGIQHS-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.02
Rot. Bonds3

About ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate

ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 46739184) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID46739184
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Nameethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1C
InChIInChI=1S/C17H26N4O4/c1-6-24-14(22)13-11-18-15(19-12(13)2)20-7-9-21(10-8-20)16(23)25-17(3,4)5/h11H,6-10H2,1-5H3
InChIKeyXFJMNTNCTGIQHS-UHFFFAOYSA-N
XLogP2.02
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-methyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 46397674
ethyl 4-methyl-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 12662938
ethyl 2-[4-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 146223682
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
ethyl 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
CID 75400034
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229542
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine
CID 158802860
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate (CID 46739184) is ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is XFJMNTNCTGIQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-6-24-14(22)13-11-18-15(19-12(13)2)20-7-9-21(10-8-20)16(23)25-17(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate?
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 46739184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).