ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate

C21H20N4O3 — CID 109255349

IUPACethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncc(C(=O)NCc3ccccc3)cn2)cc1
InChIInChI=1S/C21H20N4O3/c1-2-28-20(27)16-8-10-18(11-9-16)25-21-23-13-17(14-24-21)19(26)22-12-15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyOIKJKOWXVSPWSY-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.33
Rot. Bonds7

About ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate

ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109255349) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109255349
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Nameethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncc(C(=O)NCc3ccccc3)cn2)cc1
InChIInChI=1S/C21H20N4O3/c1-2-28-20(27)16-8-10-18(11-9-16)25-21-23-13-17(14-24-21)19(26)22-12-15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyOIKJKOWXVSPWSY-UHFFFAOYSA-N
XLogP3.33
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303879
2-(4-acetamidoanilino)-N-benzylpyrimidine-5-carboxamide
CID 109255327
ethyl 4-[[5-(1-phenylethylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109256458
ethyl 4-[[5-[(4-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109156091
N-benzyl-2-(3-bromo-4-methylanilino)pyrimidine-5-carboxamide
CID 109255309
ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109262651
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109235609
ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155551
2-(4-chloroanilino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257635
ethyl 4-[[5-(pyridin-3-ylmethylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109283332

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate (CID 109255349) is ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncc(C(=O)NCc3ccccc3)cn2)cc1.
What is the InChIKey of ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is OIKJKOWXVSPWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-28-20(27)16-8-10-18(11-9-16)25-21-23-13-17(14-24-21)19(26)22-12-15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109255349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).