ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C21H20N4O3 — CID 109314366

IUPACethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(C(=O)N(C)c2ccccc2)n1
InChIInChI=1S/C21H20N4O3/c1-3-28-20(27)16-11-7-8-12-17(16)23-21-22-14-13-18(24-21)19(26)25(2)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3,(H,22,23,24)
InChIKeyZDTUCRCGGJVMOI-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.67
Rot. Bonds6

About ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109314366) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109314366
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Nameethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(C(=O)N(C)c2ccccc2)n1
InChIInChI=1S/C21H20N4O3/c1-3-28-20(27)16-11-7-8-12-17(16)23-21-22-14-13-18(24-21)19(26)25(2)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3,(H,22,23,24)
InChIKeyZDTUCRCGGJVMOI-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

2-(2-ethylanilino)-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 109314288
ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109302013
ethyl 2-[[6-[methyl(phenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127291
ethyl 2-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297071
ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109311613
N-methyl-2-(2-phenoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109314355
2-anilino-N-methyl-N-phenylpyrimidine-4-carboxamide
CID 109313399
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979
ethyl 2-[[4-(furan-2-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303578
N-methyl-2-(4-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313994
ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315101
ethyl 2-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112888365

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109314366) is ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nccc(C(=O)N(C)c2ccccc2)n1.
What is the InChIKey of ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is ZDTUCRCGGJVMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-3-28-20(27)16-11-7-8-12-17(16)23-21-22-14-13-18(24-21)19(26)25(2)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]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 2-[[4-[methyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109314366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).