ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate

C22H22N4O3 — CID 108792456

IUPACethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C22H22N4O3/c1-4-29-21(28)18-10-5-6-11-19(18)26-20(27)16-8-7-9-17(13-16)25-22-23-14(2)12-15(3)24-22/h5-13H,4H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyVQUABOACOXWRNA-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate

ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate (PubChem CID 108792456) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
PubChem CID108792456
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C22H22N4O3/c1-4-29-21(28)18-10-5-6-11-19(18)26-20(27)16-8-7-9-17(13-16)25-22-23-14(2)12-15(3)24-22/h5-13H,4H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyVQUABOACOXWRNA-UHFFFAOYSA-N
XLogP4.27
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109334961
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 4661420
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739212
ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316861
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109265855
2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid
CID 108807939
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 2-[[2-(3-methoxyanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109337500
ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109319049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate (CID 108792456) is ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1.
What is the InChIKey of ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate?
The InChIKey is VQUABOACOXWRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-21(28)18-10-5-6-11-19(18)26-20(27)16-8-7-9-17(13-16)25-22-23-14(2)12-15(3)24-22/h5-13H,4H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate?
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate is sourced from PubChem (CID 108792456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).