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

C19H20N6O4 — CID 7953816

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)nn12
InChIInChI=1S/C19H20N6O4/c1-13-6-7-20-19-22-17(23-25(13)19)18(27)29-12-16(26)21-14-2-4-15(5-3-14)24-8-10-28-11-9-24/h2-7H,8-12H2,1H3,(H,21,26)
InChIKeyYANRABAVHJALBI-UHFFFAOYSA-N
MW396.41 g/mol
LogP1.06
Rot. Bonds5

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

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7953816) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7953816
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)nn12
InChIInChI=1S/C19H20N6O4/c1-13-6-7-20-19-22-17(23-25(13)19)18(27)29-12-16(26)21-14-2-4-15(5-3-14)24-8-10-28-11-9-24/h2-7H,8-12H2,1H3,(H,21,26)
InChIKeyYANRABAVHJALBI-UHFFFAOYSA-N
XLogP1.06
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7862914
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 18099034
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661896
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 17419831
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2631686
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2508579
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781225
cis-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7952589
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969375
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564028
N-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 47143299
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2511135

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7953816) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)nn12.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is YANRABAVHJALBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-13-6-7-20-19-22-17(23-25(13)19)18(27)29-12-16(26)21-14-2-4-15(5-3-14)24-8-10-28-11-9-24/h2-7H,8-12H2,1H3,(H,21,26).
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 396.41 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7953816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).