methyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate

C20H18N4O5 — CID 22578644

IUPACmethyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nn(-c2ccc(C)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C20H18N4O5/c1-12-8-10-13(11-9-12)24-20(28)23(2)18(26)16(22-24)17(25)21-15-7-5-4-6-14(15)19(27)29-3/h4-11H,1-3H3,(H,21,25)
InChIKeyFUZPHQWWESRRPK-UHFFFAOYSA-N
MW394.39 g/mol
LogP1.28
Rot. Bonds4

About methyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate

methyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate (PubChem CID 22578644) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is methyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate
PubChem CID22578644
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Namemethyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nn(-c2ccc(C)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C20H18N4O5/c1-12-8-10-13(11-9-12)24-20(28)23(2)18(26)16(22-24)17(25)21-15-7-5-4-6-14(15)19(27)29-3/h4-11H,1-3H3,(H,21,25)
InChIKeyFUZPHQWWESRRPK-UHFFFAOYSA-N
XLogP1.28
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 22578709
4-methyl-2-(4-methylphenyl)-N-(6-methyl-2-pyridinyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 22578626
methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 4812601
methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]benzoate
CID 1211357
methyl 2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]benzoate
CID 110861610
N-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53088755
4-methyl-2-(4-methylphenyl)-3,5-dioxo-N-(thiophen-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 22578664
methyl 2-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 20970753
dimethyl 2-[[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 26842169
N-(5-chloro-2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53008445
methyl 2-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 43408015
methyl 2-[(1-methyl-2-oxopyridine-3-carbonyl)amino]benzoate
CID 110692910

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate (CID 22578644) is methyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1nn(-c2ccc(C)cc2)c(=O)n(C)c1=O.
What is the InChIKey of methyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate?
The InChIKey is FUZPHQWWESRRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-12-8-10-13(11-9-12)24-20(28)23(2)18(26)16(22-24)17(25)21-15-7-5-4-6-14(15)19(27)29-3/h4-11H,1-3H3,(H,21,25).
What are the key properties of methyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate?
methyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate has a molecular weight of 394.39 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 22578644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).