[2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C16H14ClN5O3 — CID 2480592

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C16H14ClN5O3/c1-9-7-11(17)3-4-12(9)19-13(23)8-25-15(24)14-20-16-18-6-5-10(2)22(16)21-14/h3-7H,8H2,1-2H3,(H,19,23)
InChIKeyYNXSIFYEIQGACW-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.19
Rot. Bonds4

About [2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2480592) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2480592
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C16H14ClN5O3/c1-9-7-11(17)3-4-12(9)19-13(23)8-25-15(24)14-20-16-18-6-5-10(2)22(16)21-14/h3-7H,8H2,1-2H3,(H,19,23)
InChIKeyYNXSIFYEIQGACW-UHFFFAOYSA-N
XLogP2.19
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2480592) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(Cl)ccc1NC(=O)COC(=O)c1nc2nccc(C)n2n1.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is YNXSIFYEIQGACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-9-7-11(17)3-4-12(9)19-13(23)8-25-15(24)14-20-16-18-6-5-10(2)22(16)21-14/h3-7H,8H2,1-2H3,(H,19,23).
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 359.77 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2480592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).