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

C19H21N5O3 — CID 5178033

IUPAC[2-(4-butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)cc1
InChIInChI=1S/C19H21N5O3/c1-4-12(2)14-5-7-15(8-6-14)21-16(25)11-27-18(26)17-22-19-20-10-9-13(3)24(19)23-17/h5-10,12H,4,11H2,1-3H3,(H,21,25)
InChIKeyCOZPWJWMPNSIAJ-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.74
Rot. Bonds6

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

[2-(4-butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 5178033) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is [2-(4-butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID5178033
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name[2-(4-butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)cc1
InChIInChI=1S/C19H21N5O3/c1-4-12(2)14-5-7-15(8-6-14)21-16(25)11-27-18(26)17-22-19-20-10-9-13(3)24(19)23-17/h5-10,12H,4,11H2,1-3H3,(H,21,25)
InChIKeyCOZPWJWMPNSIAJ-UHFFFAOYSA-N
XLogP2.74
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 5178033) is [2-(4-butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(4-butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(4-butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCC(C)c1ccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)cc1.
What is the InChIKey of [2-(4-butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is COZPWJWMPNSIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-4-12(2)14-5-7-15(8-6-14)21-16(25)11-27-18(26)17-22-19-20-10-9-13(3)24(19)23-17/h5-10,12H,4,11H2,1-3H3,(H,21,25).
What are the key properties of [2-(4-butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(4-butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 5178033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).