ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate

C21H20N4O3 — CID 109355963

IUPACethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(Nc2ccccc2C)ncn1
InChIInChI=1S/C21H20N4O3/c1-3-28-21(27)15-9-5-7-11-17(15)25-20(26)18-12-19(23-13-22-18)24-16-10-6-4-8-14(16)2/h4-13H,3H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeySBWXZPXWHRBCMS-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.96
Rot. Bonds6

About ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate

ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109355963) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109355963
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Nameethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(Nc2ccccc2C)ncn1
InChIInChI=1S/C21H20N4O3/c1-3-28-21(27)15-9-5-7-11-17(15)25-20(26)18-12-19(23-13-22-18)24-16-10-6-4-8-14(16)2/h4-13H,3H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeySBWXZPXWHRBCMS-UHFFFAOYSA-N
XLogP3.96
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357982
ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357072
ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359813
ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109359913
ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167557
ethyl 2-[[6-(1-phenylethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109347622
ethyl 2-[(6-methoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167291
ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340941
ethyl 2-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339404
ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109350266
ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109344845
6-(2,4-dimethylanilino)-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 109355977

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109355963) is ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc(Nc2ccccc2C)ncn1.
What is the InChIKey of ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is SBWXZPXWHRBCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-3-28-21(27)15-9-5-7-11-17(15)25-20(26)18-12-19(23-13-22-18)24-16-10-6-4-8-14(16)2/h4-13H,3H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109355963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).