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

C21H20N4O3 — CID 109315827

IUPACmethyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCN(c1ccccc1)c1nccc(C(=O)Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C21H20N4O3/c1-3-25(17-7-5-4-6-8-17)21-22-14-13-18(24-21)19(26)23-16-11-9-15(10-12-16)20(27)28-2/h4-14H,3H2,1-2H3,(H,23,26)
InChIKeyIQWJZTHOKKWDHT-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.67
Rot. Bonds6

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

methyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109315827) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109315827
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCN(c1ccccc1)c1nccc(C(=O)Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C21H20N4O3/c1-3-25(17-7-5-4-6-8-17)21-22-14-13-18(24-21)19(26)23-16-11-9-15(10-12-16)20(27)28-2/h4-14H,3H2,1-2H3,(H,23,26)
InChIKeyIQWJZTHOKKWDHT-UHFFFAOYSA-N
XLogP3.67
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethylphenyl)-2-(N-ethylanilino)pyrimidine-4-carboxamide
CID 109315184
N-(3-acetamidophenyl)-2-(N-ethylanilino)pyrimidine-4-carboxamide
CID 109315823
2-(N-ethyl-3-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313600
N-(2-ethoxyphenyl)-2-(N-ethylanilino)pyrimidine-4-carboxamide
CID 109315810
2-(N-ethyl-3-methylanilino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109315780
ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109267693
2-(N-ethylanilino)-N-propylpyrimidine-4-carboxamide
CID 109295026
methyl 4-[[6-[methyl(phenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoate
CID 109100281
methyl 4-[[5-(N-methylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109197694
N-(3,4-dimethoxyphenyl)-2-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide
CID 109318103
methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109317806
N-(4-acetamidophenyl)-4-(N-ethylanilino)pyridine-2-carboxamide
CID 109220336

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109315827) is methyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate is CCN(c1ccccc1)c1nccc(C(=O)Nc2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is IQWJZTHOKKWDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-3-25(17-7-5-4-6-8-17)21-22-14-13-18(24-21)19(26)23-16-11-9-15(10-12-16)20(27)28-2/h4-14H,3H2,1-2H3,(H,23,26).
What are the key properties of methyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(N-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109315827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).