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

C21H20N4O3 — CID 109303879

IUPACethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C21H20N4O3/c1-2-28-20(27)16-8-10-17(11-9-16)24-21-22-13-12-18(25-21)19(26)23-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyHZCNIYLFKRITDE-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.33
Rot. Bonds7

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

ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109303879) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109303879
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Nameethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C21H20N4O3/c1-2-28-20(27)16-8-10-17(11-9-16)24-21-22-13-12-18(25-21)19(26)23-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyHZCNIYLFKRITDE-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

Analyze ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-anilino-N-benzylpyrimidine-4-carboxamide
CID 109303802
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109305222
ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109255349
2-(4-acetamidoanilino)-N-benzylpyrimidine-4-carboxamide
CID 109303858
N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide
CID 109303869
N-benzyl-2-(4-tert-butylanilino)pyrimidine-4-carboxamide
CID 109303825
ethyl 4-[[4-[ethyl(phenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315907
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317585
ethyl 4-[[4-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315230
ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315091

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate (CID 109303879) is ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nccc(C(=O)NCc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is HZCNIYLFKRITDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-28-20(27)16-8-10-17(11-9-16)24-21-22-13-12-18(25-21)19(26)23-14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-(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-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109303879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).