ethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate

C21H26N8O5S — CID 164625506

IUPACethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIInChI=1S/C21H26N8O5S/c1-3-33-21(30)28-10-8-27(9-11-28)20-23-15(2)12-19(24-20)34-14-16-13-29(26-25-16)17-4-6-18(7-5-17)35(22,31)32/h4-7,12-13H,3,8-11,14H2,1-2H3,(H2,22,31,32)
InChIKeyRIIITZYONLUJDQ-UHFFFAOYSA-N
MW502.56 g/mol
LogP0.87
Rot. Bonds7

About ethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 164625506) has the molecular formula C21H26N8O5S and a molecular weight of 502.56 g/mol. Its IUPAC name is ethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID164625506
Molecular FormulaC21H26N8O5S
Molecular Weight502.56 g/mol
Exact Mass502.17
IUPAC Nameethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIInChI=1S/C21H26N8O5S/c1-3-33-21(30)28-10-8-27(9-11-28)20-23-15(2)12-19(24-20)34-14-16-13-29(26-25-16)17-4-6-18(7-5-17)35(22,31)32/h4-7,12-13H,3,8-11,14H2,1-2H3,(H2,22,31,32)
InChIKeyRIIITZYONLUJDQ-UHFFFAOYSA-N
XLogP0.87
TPSA158.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate (CID 164625506) is ethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1.
What is the InChIKey of ethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is RIIITZYONLUJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O5S/c1-3-33-21(30)28-10-8-27(9-11-28)20-23-15(2)12-19(24-20)34-14-16-13-29(26-25-16)17-4-6-18(7-5-17)35(22,31)32/h4-7,12-13H,3,8-11,14H2,1-2H3,(H2,22,31,32).
What are the key properties of ethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 502.56 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methyl-6-[[1-(4-sulfamoylphenyl)triazol-4-yl]methoxy]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164625506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).