2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H19N5O5 — CID 135554692

IUPAC2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2nc(C)nn2[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O5/c1-10-14(16(23)27-8-7-26-3)15(21-17(18-10)19-11(2)20-21)12-5-4-6-13(9-12)22(24)25/h4-6,9,15H,7-8H2,1-3H3,(H,18,19,20)/t15-/m0/s1
InChIKeyQCHKLVIUCAPXME-HNNXBMFYSA-N
MW373.37 g/mol
LogP1.97
Rot. Bonds6

About 2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135554692) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135554692
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2nc(C)nn2[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O5/c1-10-14(16(23)27-8-7-26-3)15(21-17(18-10)19-11(2)20-21)12-5-4-6-13(9-12)22(24)25/h4-6,9,15H,7-8H2,1-3H3,(H,18,19,20)/t15-/m0/s1
InChIKeyQCHKLVIUCAPXME-HNNXBMFYSA-N
XLogP1.97
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136806758
2-methoxyethyl 5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135587510
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
ethyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790846
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 70103681
2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600822
ethyl 7-(3,5-difluorophenyl)-5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4886305
3-O-(2-cyanoethyl) 5-O-(methoxymethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86748548
ethyl 2-methyl-7-(4-nitrophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135771642
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135554692) is 2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)Nc2nc(C)nn2[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QCHKLVIUCAPXME-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-10-14(16(23)27-8-7-26-3)15(21-17(18-10)19-11(2)20-21)12-5-4-6-13(9-12)22(24)25/h4-6,9,15H,7-8H2,1-3H3,(H,18,19,20)/t15-/m0/s1.
What are the key properties of 2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135554692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).