ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate

C13H20N4O2 — CID 170606050

IUPACethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCNC(C)(C)C2)nc1
InChIInChI=1S/C13H20N4O2/c1-4-19-11(18)10-7-14-12(15-8-10)17-6-5-16-13(2,3)9-17/h7-8,16H,4-6,9H2,1-3H3
InChIKeyGXTAUGJHOQZECN-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.84
Rot. Bonds3

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

ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate (PubChem CID 170606050) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate
PubChem CID170606050
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Nameethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCNC(C)(C)C2)nc1
InChIInChI=1S/C13H20N4O2/c1-4-19-11(18)10-7-14-12(15-8-10)17-6-5-16-13(2,3)9-17/h7-8,16H,4-6,9H2,1-3H3
InChIKeyGXTAUGJHOQZECN-UHFFFAOYSA-N
XLogP0.84
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3-ethoxycarbonylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 58844943
1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
CID 176954225
ethyl 2-[4-(methylamino)piperidin-1-yl]pyrimidine-5-carboxylate
CID 142804810
ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 59556290
ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372444
ethyl 2-[2-(quinolin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate
CID 155683644
ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372335
tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-(5-ethoxycarbonylpyrimidin-2-yl)piperazine-1-carboxylate
CID 155795223
ethyl 2-[2-(isoquinolin-8-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxylate
CID 155683612
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine
CID 158802860
ethyl 5-piperazin-1-ylpyrimidine-2-carboxylate
CID 90194836
methyl 4-(3,3-dimethylpiperazin-1-yl)pyrimidine-2-carboxylate
CID 82993874

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate (CID 170606050) is ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCNC(C)(C)C2)nc1.
What is the InChIKey of ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate?
The InChIKey is GXTAUGJHOQZECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-4-19-11(18)10-7-14-12(15-8-10)17-6-5-16-13(2,3)9-17/h7-8,16H,4-6,9H2,1-3H3.
What are the key properties of ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate?
ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate has a molecular weight of 264.33 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 170606050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).