[2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H21N5O3 — CID 55737608

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cnc3ncnn3c2C(C)C)c1
InChIInChI=1S/C19H21N5O3/c1-11(2)17-15(8-20-19-21-10-22-24(17)19)18(26)27-9-16(25)23-14-6-12(3)5-13(4)7-14/h5-8,10-11H,9H2,1-4H3,(H,23,25)
InChIKeyAEAFGYVXGUXJOH-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.66
Rot. Bonds5

About [2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 55737608) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID55737608
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cnc3ncnn3c2C(C)C)c1
InChIInChI=1S/C19H21N5O3/c1-11(2)17-15(8-20-19-21-10-22-24(17)19)18(26)27-9-16(25)23-14-6-12(3)5-13(4)7-14/h5-8,10-11H,9H2,1-4H3,(H,23,25)
InChIKeyAEAFGYVXGUXJOH-UHFFFAOYSA-N
XLogP2.66
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55737549
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55737577
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55995992
[2-(4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 43065193
(2-oxo-2-piperidin-1-ylethyl) 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55737699
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55994958
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 46403567
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 46403173
2-O-[2-(3,5-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505497
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566389
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624378
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 55737608) is [2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is Cc1cc(C)cc(NC(=O)COC(=O)c2cnc3ncnn3c2C(C)C)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is AEAFGYVXGUXJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-11(2)17-15(8-20-19-21-10-22-24(17)19)18(26)27-9-16(25)23-14-6-12(3)5-13(4)7-14/h5-8,10-11H,9H2,1-4H3,(H,23,25).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 55737608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).