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

C22H22N4O3 — CID 109266662

IUPACethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(Nc3cc(C)ccc3C)nc2)cc1
InChIInChI=1S/C22H22N4O3/c1-4-29-21(28)16-7-9-18(10-8-16)25-20(27)17-12-23-22(24-13-17)26-19-11-14(2)5-6-15(19)3/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyZITPRKSZDYBUIH-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.27
Rot. Bonds6

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

ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109266662) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109266662
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(Nc3cc(C)ccc3C)nc2)cc1
InChIInChI=1S/C22H22N4O3/c1-4-29-21(28)16-7-9-18(10-8-16)25-20(27)17-12-23-22(24-13-17)26-19-11-14(2)5-6-15(19)3/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyZITPRKSZDYBUIH-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

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Related Compounds

ethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266672
ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270511
ethyl 4-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-5-carbonyl]amino]benzoate
CID 109270516
2-(2,5-dimethylanilino)-N-(2-ethoxyphenyl)pyrimidine-5-carboxamide
CID 109266635
2-(5-chloro-2-methylanilino)-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
CID 109269044
ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270514
2-(2-methoxy-5-methylanilino)-N-(4-methylphenyl)pyrimidine-5-carboxamide
CID 109265712
ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109262560
N-(2,5-dimethylphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109266557
4-N-(2,5-dimethylphenyl)-1-N-(4-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 109049620
N-(2,5-dimethylphenyl)-2-(propylamino)pyrimidine-5-carboxamide
CID 109246763

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate (CID 109266662) is ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cnc(Nc3cc(C)ccc3C)nc2)cc1.
What is the InChIKey of ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is ZITPRKSZDYBUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-21(28)16-7-9-18(10-8-16)25-20(27)17-12-23-22(24-13-17)26-19-11-14(2)5-6-15(19)3/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate?
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-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-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109266662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).