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

C22H22N4O3 — CID 109266672

IUPACethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cnc(Nc2cc(C)ccc2C)nc1
InChIInChI=1S/C22H22N4O3/c1-4-29-21(28)17-7-5-6-8-18(17)25-20(27)16-12-23-22(24-13-16)26-19-11-14(2)9-10-15(19)3/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyZKAZPGRNOMAXKL-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.27
Rot. Bonds6

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

ethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109266672) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109266672
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cnc(Nc2cc(C)ccc2C)nc1
InChIInChI=1S/C22H22N4O3/c1-4-29-21(28)17-7-5-6-8-18(17)25-20(27)16-12-23-22(24-13-16)26-19-11-14(2)9-10-15(19)3/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyZKAZPGRNOMAXKL-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-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109265855
2-(2,5-dimethylanilino)-N-(2-ethoxyphenyl)pyrimidine-5-carboxamide
CID 109266635
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266662
ethyl 2-[[5-(2,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109198079
ethyl 2-[(2,5-dimethylphenyl)carbamoylamino]benzoate
CID 108991348
ethyl 2-[[3-(2,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963290
ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109250634
ethyl 2-[[2-[(2,5-dimethylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109219823
2-(2,5-dimethylanilino)-N-quinolin-8-ylpyrimidine-5-carboxamide
CID 109266661
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
N-(2,5-dimethylphenyl)-2-(propylamino)pyrimidine-5-carboxamide
CID 109246763
ethyl 2-[[5-[(2,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109242711

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate (CID 109266672) is ethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cnc(Nc2cc(C)ccc2C)nc1.
What is the InChIKey of ethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is ZKAZPGRNOMAXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-21(28)17-7-5-6-8-18(17)25-20(27)16-12-23-22(24-13-16)26-19-11-14(2)9-10-15(19)3/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of ethyl 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate?
ethyl 2-[[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 2-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109266672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).