[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C21H24N6O6S — CID 4015390

IUPAC[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)nc2n1
InChIInChI=1S/C21H24N6O6S/c1-13-4-5-16(11-17(13)34(30,31)26-6-8-32-9-7-26)23-18(28)12-33-20(29)19-24-21-22-14(2)10-15(3)27(21)25-19/h4-5,10-11H,6-9,12H2,1-3H3,(H,23,28)
InChIKeyJJVMNAXAEDQBTM-UHFFFAOYSA-N
MW488.53 g/mol
LogP0.87
Rot. Bonds6

About [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 4015390) has the molecular formula C21H24N6O6S and a molecular weight of 488.53 g/mol. Its IUPAC name is [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID4015390
Molecular FormulaC21H24N6O6S
Molecular Weight488.53 g/mol
Exact Mass488.15
IUPAC Name[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)nc2n1
InChIInChI=1S/C21H24N6O6S/c1-13-4-5-16(11-17(13)34(30,31)26-6-8-32-9-7-26)23-18(28)12-33-20(29)19-24-21-22-14(2)10-15(3)27(21)25-19/h4-5,10-11H,6-9,12H2,1-3H3,(H,23,28)
InChIKeyJJVMNAXAEDQBTM-UHFFFAOYSA-N
XLogP0.87
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 4015390) is [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)nc2n1.
What is the InChIKey of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is JJVMNAXAEDQBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O6S/c1-13-4-5-16(11-17(13)34(30,31)26-6-8-32-9-7-26)23-18(28)12-33-20(29)19-24-21-22-14(2)10-15(3)27(21)25-19/h4-5,10-11H,6-9,12H2,1-3H3,(H,23,28).
What are the key properties of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 488.53 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 4015390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).