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

C22H22N4O3 — CID 109267693

IUPACethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(N(CC)c3ccccc3)nc2)cc1
InChIInChI=1S/C22H22N4O3/c1-3-26(19-8-6-5-7-9-19)22-23-14-17(15-24-22)20(27)25-18-12-10-16(11-13-18)21(28)29-4-2/h5-15H,3-4H2,1-2H3,(H,25,27)
InChIKeyKQRZUODBLMBEPS-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.06
Rot. Bonds7

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

ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109267693) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109267693
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(N(CC)c3ccccc3)nc2)cc1
InChIInChI=1S/C22H22N4O3/c1-3-26(19-8-6-5-7-9-19)22-23-14-17(15-24-22)20(27)25-18-12-10-16(11-13-18)21(28)29-4-2/h5-15H,3-4H2,1-2H3,(H,25,27)
InChIKeyKQRZUODBLMBEPS-UHFFFAOYSA-N
XLogP4.06
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266034
ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109262560
N-(3,4-difluorophenyl)-2-(N-ethylanilino)pyrimidine-5-carboxamide
CID 109267710
N-(2-ethoxyphenyl)-2-(N-ethylanilino)pyrimidine-5-carboxamide
CID 109267666
2-(N-ethyl-3-methylanilino)-N-(4-methylphenyl)pyrimidine-5-carboxamide
CID 109265763
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide
CID 109267691
2-(N-benzylanilino)-N-(4-methylphenyl)pyrimidine-5-carboxamide
CID 109265734
methyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109315827
N-(2,4-dimethylphenyl)-2-(N-ethylanilino)pyrimidine-5-carboxamide
CID 109266377
ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155551
ethyl 4-[[5-(diethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109238980
ethyl 4-[(4-methyl-2-phenylpyrimidine-5-carbonyl)amino]benzoate
CID 53080370

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate (CID 109267693) is ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cnc(N(CC)c3ccccc3)nc2)cc1.
What is the InChIKey of ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is KQRZUODBLMBEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-26(19-8-6-5-7-9-19)22-23-14-17(15-24-22)20(27)25-18-12-10-16(11-13-18)21(28)29-4-2/h5-15H,3-4H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate?
ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109267693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).