4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C22H23ClN4O6 — CID 42836295

IUPAC4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOCCNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C22H23ClN4O6/c1-31-11-10-24-20(28)19-21(29)26(13-14-6-4-5-7-16(14)23)22(30)27(25-19)15-8-9-17(32-2)18(12-15)33-3/h4-9,12H,10-11,13H2,1-3H3,(H,24,28)
InChIKeyGHNRNKNTPAAVBV-UHFFFAOYSA-N
MW474.90 g/mol
LogP1.49
Rot. Bonds9

About 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 42836295) has the molecular formula C22H23ClN4O6 and a molecular weight of 474.90 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID42836295
Molecular FormulaC22H23ClN4O6
Molecular Weight474.90 g/mol
Exact Mass474.13
IUPAC Name4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOCCNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C22H23ClN4O6/c1-31-11-10-24-20(28)19-21(29)26(13-14-6-4-5-7-16(14)23)22(30)27(25-19)15-8-9-17(32-2)18(12-15)33-3/h4-9,12H,10-11,13H2,1-3H3,(H,24,28)
InChIKeyGHNRNKNTPAAVBV-UHFFFAOYSA-N
XLogP1.49
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004691
4-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 42835818
2-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006138
4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004712
2-(3-chloro-4-methylphenyl)-4-[(2-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 46003745
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46004695
2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46149953
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159190
N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005705
N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004913
4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005675
N-cyclopropyl-2-(3,4-dimethoxyphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836231

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 42836295) is 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is COCCNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is GHNRNKNTPAAVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O6/c1-31-11-10-24-20(28)19-21(29)26(13-14-6-4-5-7-16(14)23)22(30)27(25-19)15-8-9-17(32-2)18(12-15)33-3/h4-9,12H,10-11,13H2,1-3H3,(H,24,28).
What are the key properties of 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 474.90 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).