methyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate

C14H20ClN5O4 — CID 45054371

IUPACmethyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate
SMILESCCOC(=O)CN1CCN(c2nc(N)c(C(=O)OC)nc2Cl)CC1
InChIInChI=1S/C14H20ClN5O4/c1-3-24-9(21)8-19-4-6-20(7-5-19)13-11(15)17-10(12(16)18-13)14(22)23-2/h3-8H2,1-2H3,(H2,16,18)
InChIKeyQDTNATAUNIZEQW-UHFFFAOYSA-N
MW357.80 g/mol
LogP0.18
Rot. Bonds5

About methyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate

methyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 45054371) has the molecular formula C14H20ClN5O4 and a molecular weight of 357.80 g/mol. Its IUPAC name is methyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate
PubChem CID45054371
Molecular FormulaC14H20ClN5O4
Molecular Weight357.80 g/mol
Exact Mass357.12
IUPAC Namemethyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate
SMILESCCOC(=O)CN1CCN(c2nc(N)c(C(=O)OC)nc2Cl)CC1
InChIInChI=1S/C14H20ClN5O4/c1-3-24-9(21)8-19-4-6-20(7-5-19)13-11(15)17-10(12(16)18-13)14(22)23-2/h3-8H2,1-2H3,(H2,16,18)
InChIKeyQDTNATAUNIZEQW-UHFFFAOYSA-N
XLogP0.18
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Methyl 3,5-diamino-6-chloropyrazine-2-carboxylate
CID 73827
Methyl 3-amino-6-chloro-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 10548162
3-Amino-6-chloro-5-(piperidin-4-ylamino)-pyrazine-2-carboxylic acid methyl ester
CID 10636910
3-amino-6-chloro-N-(diaminomethylidene)-5-morpholin-4-ylpyrazine-2-carboxamide
CID 44574747
Methyl 3-amino-6-chloro-5-piperazin-1-ylpyrazine-2-carboxylate;hydrochloride
CID 90674683
Methyl 3-amino-6-chloro-5-(diethylamino)pyrazine-2-carboxylate
CID 14042147
Pyrazinecarboxylic acid, 3-amino-6-chloro-5-((2,2,2-trifluoroethyl)amino)-, methyl ester
CID 3014007
methyl 3-amino-6-chloro-5-[(3S)-3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyrazine-2-carboxylate
CID 58854519
Methyl 3-amino-6-chloro-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate
CID 178088289
Methyl 3-amino-6-chloro-5-(propan-2-ylamino)pyrazine-2-carboxylate
CID 2781563
Methyl 3-amino-6-chloro-5-(methylamino)pyrazine-2-carboxylate
CID 58089200
Methyl 3-amino-6-chloro-5-(piperazin-1-yl)pyrazine-2-carboxylate
CID 90674684

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate (CID 45054371) is methyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate is CCOC(=O)CN1CCN(c2nc(N)c(C(=O)OC)nc2Cl)CC1.
What is the InChIKey of methyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is QDTNATAUNIZEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O4/c1-3-24-9(21)8-19-4-6-20(7-5-19)13-11(15)17-10(12(16)18-13)14(22)23-2/h3-8H2,1-2H3,(H2,16,18).
What are the key properties of methyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate?
methyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 357.80 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 45054371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).