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

C21H20N4O3 — CID 109266034

IUPACethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(N(C)c3ccccc3)nc2)cc1
InChIInChI=1S/C21H20N4O3/c1-3-28-20(27)15-9-11-17(12-10-15)24-19(26)16-13-22-21(23-14-16)25(2)18-7-5-4-6-8-18/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyOEFZIGNKBATZFL-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.67
Rot. Bonds6

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

ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109266034) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109266034
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Nameethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(N(C)c3ccccc3)nc2)cc1
InChIInChI=1S/C21H20N4O3/c1-3-28-20(27)15-9-11-17(12-10-15)24-19(26)16-13-22-21(23-14-16)25(2)18-7-5-4-6-8-18/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyOEFZIGNKBATZFL-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

ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109267693
ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109262560
N-(4-bromo-3-methylphenyl)-2-(N-methylanilino)pyrimidine-5-carboxamide
CID 109266029
methyl 3-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266014
ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155551
ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
CID 109257110
ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270514
ethyl 4-[[6-[2-(dimethylamino)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109153832
ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270511
methyl 4-[[5-(N-methylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109197694
ethyl 4-[[6-(cyclopentylamino)pyridine-3-carbonyl]amino]benzoate
CID 109152217

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate (CID 109266034) is ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cnc(N(C)c3ccccc3)nc2)cc1.
What is the InChIKey of ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is OEFZIGNKBATZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-3-28-20(27)15-9-11-17(12-10-15)24-19(26)16-13-22-21(23-14-16)25(2)18-7-5-4-6-8-18/h4-14H,3H2,1-2H3,(H,24,26).
What are the key properties of ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
ethyl 4-[[2-(N-methylanilino)pyrimidine-5-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 ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109266034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).