ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate

C21H20N4O3 — CID 109265855

IUPACethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cnc(Nc2ccc(C)cc2)nc1
InChIInChI=1S/C21H20N4O3/c1-3-28-20(27)17-6-4-5-7-18(17)25-19(26)15-12-22-21(23-13-15)24-16-10-8-14(2)9-11-16/h4-13H,3H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyZNUPESHTHRATCZ-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.96
Rot. Bonds6

About ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate

ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109265855) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109265855
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Nameethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cnc(Nc2ccc(C)cc2)nc1
InChIInChI=1S/C21H20N4O3/c1-3-28-20(27)17-6-4-5-7-18(17)25-19(26)15-12-22-21(23-13-15)24-16-10-8-14(2)9-11-16/h4-13H,3H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyZNUPESHTHRATCZ-UHFFFAOYSA-N
XLogP3.96
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266672
ethyl 2-[[6-(4-ethylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162871
ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109250634
2-(4-ethylanilino)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265292
ethyl 2-[(2-piperidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109250266
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
ethyl 2-[[5-(2,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109198079
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
CID 108792456
ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate
CID 109256866
ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate
CID 109177554
ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate (CID 109265855) is ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cnc(Nc2ccc(C)cc2)nc1.
What is the InChIKey of ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is ZNUPESHTHRATCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-3-28-20(27)17-6-4-5-7-18(17)25-19(26)15-12-22-21(23-13-15)24-16-10-8-14(2)9-11-16/h4-13H,3H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109265855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).