ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate

C22H22N4O3 — CID 109357110

IUPACethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(Nc3c(C)cccc3C)ncn2)cc1
InChIInChI=1S/C22H22N4O3/c1-4-29-22(28)16-8-10-17(11-9-16)25-21(27)18-12-19(24-13-23-18)26-20-14(2)6-5-7-15(20)3/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyQJMGFHXLWMVMQZ-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.27
Rot. Bonds6

About ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate

ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109357110) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109357110
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(Nc3c(C)cccc3C)ncn2)cc1
InChIInChI=1S/C22H22N4O3/c1-4-29-22(28)16-8-10-17(11-9-16)25-21(27)18-12-19(24-13-23-18)26-20-14(2)6-5-7-15(20)3/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyQJMGFHXLWMVMQZ-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 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772
ethyl 4-[[6-(2-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357274
ethyl 4-[[6-[(2-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109346884
ethyl 4-[[6-(tert-butylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109353818
ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109339975
6-(2-ethyl-6-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355812
ethyl 4-[[6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109347005
N-(2,6-dimethylphenyl)-6-(4-ethoxyanilino)pyrimidine-4-carboxamide
CID 109357133
ethyl 4-[[6-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109347370
ethyl 4-[[6-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109348113
6-(4-acetamidoanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109357545
ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109343078

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109357110) is ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(Nc3c(C)cccc3C)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is QJMGFHXLWMVMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-22(28)16-8-10-17(11-9-16)25-21(27)18-12-19(24-13-23-18)26-20-14(2)6-5-7-15(20)3/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
ethyl 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]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 4-[[6-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109357110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).