ethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

C22H20N6O5 — CID 2943137

IUPACethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H20N6O5/c1-3-33-21(30)14-7-9-16(10-8-14)26-20(29)18-13(2)25-22-23-12-24-27(22)19(18)15-5-4-6-17(11-15)28(31)32/h4-12,19H,3H2,1-2H3,(H,26,29)(H,23,24,25)
InChIKeyQBEQEIFNCPCGOY-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.29
Rot. Bonds6

About ethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

ethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 2943137) has the molecular formula C22H20N6O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is ethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID2943137
Molecular FormulaC22H20N6O5
Molecular Weight448.44 g/mol
Exact Mass448.15
IUPAC Nameethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H20N6O5/c1-3-33-21(30)14-7-9-16(10-8-14)26-20(29)18-13(2)25-22-23-12-24-27(22)19(18)15-5-4-6-17(11-15)28(31)32/h4-12,19H,3H2,1-2H3,(H,26,29)(H,23,24,25)
InChIKeyQBEQEIFNCPCGOY-UHFFFAOYSA-N
XLogP3.29
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2942619
ethyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790846
(7R)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 696209
propan-2-yl (7S)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 733032
(7S)-N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135679982
(7R)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1188360
methyl 4-[(7S)-6-[(4-chlorophenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 2223325
N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660072
methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 137151709
5-methyl-7-(3-phenoxyphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135922233
5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4602449
ethyl (7R)-7-(4-hydroxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 725483

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (CID 2943137) is ethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is QBEQEIFNCPCGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5/c1-3-33-21(30)14-7-9-16(10-8-14)26-20(29)18-13(2)25-22-23-12-24-27(22)19(18)15-5-4-6-17(11-15)28(31)32/h4-12,19H,3H2,1-2H3,(H,26,29)(H,23,24,25).
What are the key properties of ethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
ethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 448.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 2943137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).