ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C23H22ClN5O6 — CID 135666274

IUPACethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(-c3ccc(Cl)cc3)nn2C1c1cc(OCC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22ClN5O6/c1-4-34-17-11-14(10-16(20(17)30)29(32)33)19-18(22(31)35-5-2)12(3)25-23-26-21(27-28(19)23)13-6-8-15(24)9-7-13/h6-11,19,30H,4-5H2,1-3H3,(H,25,26,27)
InChIKeyVIWHAFWERAFEKX-UHFFFAOYSA-N
MW499.91 g/mol
LogP4.46
Rot. Bonds7

About ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135666274) has the molecular formula C23H22ClN5O6 and a molecular weight of 499.91 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135666274
Molecular FormulaC23H22ClN5O6
Molecular Weight499.91 g/mol
Exact Mass499.13
IUPAC Nameethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(-c3ccc(Cl)cc3)nn2C1c1cc(OCC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22ClN5O6/c1-4-34-17-11-14(10-16(20(17)30)29(32)33)19-18(22(31)35-5-2)12(3)25-23-26-21(27-28(19)23)13-6-8-15(24)9-7-13/h6-11,19,30H,4-5H2,1-3H3,(H,25,26,27)
InChIKeyVIWHAFWERAFEKX-UHFFFAOYSA-N
XLogP4.46
TPSA141.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.91
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

ethyl 7-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135604426
ethyl 2-(4-chlorophenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135604423
ethyl 7-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135556456
ethyl 7-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135799715
ethyl 2-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135856185
ethyl 7-(4-ethylphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135779307
(7R)-2-(3,4-dimethoxyphenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135877504
ethyl 5-methyl-2-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135722030
ethyl 7-(2,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135798768
2-(4-ethoxyphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135584289
ethyl 7-(4-ethoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135618806
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 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135666274) is ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(-c3ccc(Cl)cc3)nn2C1c1cc(OCC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VIWHAFWERAFEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O6/c1-4-34-17-11-14(10-16(20(17)30)29(32)33)19-18(22(31)35-5-2)12(3)25-23-26-21(27-28(19)23)13-6-8-15(24)9-7-13/h6-11,19,30H,4-5H2,1-3H3,(H,25,26,27).
What are the key properties of ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 499.91 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135666274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).