ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate

C22H22N4O3 — CID 109256866

IUPACethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cnc(N(C)Cc2ccccc2)nc1
InChIInChI=1S/C22H22N4O3/c1-3-29-21(28)18-11-7-8-12-19(18)25-20(27)17-13-23-22(24-14-17)26(2)15-16-9-5-4-6-10-16/h4-14H,3,15H2,1-2H3,(H,25,27)
InChIKeyIDMKCRDYTSLXHT-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.54
Rot. Bonds7

About ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate

ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109256866) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109256866
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cnc(N(C)Cc2ccccc2)nc1
InChIInChI=1S/C22H22N4O3/c1-3-29-21(28)18-11-7-8-12-19(18)25-20(27)17-13-23-22(24-14-17)26(2)15-16-9-5-4-6-10-16/h4-14H,3,15H2,1-2H3,(H,25,27)
InChIKeyIDMKCRDYTSLXHT-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl(methyl)amino]-N-(3-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109256817
2-[benzyl(methyl)amino]-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109256795
ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109250634
2-[benzyl(methyl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 109246891
ethyl 2-[(2-piperidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109250266
ethyl 2-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109265855
ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate
CID 68644845
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
2-[benzyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-5-carboxamide
CID 109256874
methyl 2-[[2-[benzyl(methyl)amino]pyridine-4-carbonyl]amino]benzoate
CID 109170353
ethyl 2-[[6-(4-ethylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate (CID 109256866) is ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cnc(N(C)Cc2ccccc2)nc1.
What is the InChIKey of ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is IDMKCRDYTSLXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-3-29-21(28)18-11-7-8-12-19(18)25-20(27)17-13-23-22(24-14-17)26(2)15-16-9-5-4-6-10-16/h4-14H,3,15H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate?
ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[benzyl(methyl)amino]pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109256866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).