ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C22H22N4O3 — CID 109315091

IUPACethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-4-29-21(28)16-6-9-17(10-7-16)25-22-23-12-11-19(26-22)20(27)24-18-8-5-14(2)15(3)13-18/h5-13H,4H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyGSUWKMAKGWGPGF-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.27
Rot. Bonds6

About ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109315091) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109315091
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-4-29-21(28)16-6-9-17(10-7-16)25-22-23-12-11-19(26-22)20(27)24-18-8-5-14(2)15(3)13-18/h5-13H,4H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyGSUWKMAKGWGPGF-UHFFFAOYSA-N
XLogP4.27
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]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

ethyl 4-[[4-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315230
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315101
2-(4-chloroanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315052
2-(3,4-dimethylanilino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109314974
ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317585
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
N-(3-chloro-4-methylphenyl)-2-(4-ethoxyanilino)pyrimidine-4-carboxamide
CID 109317293
ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303879
2-(3,4-dimethylanilino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109314998
N-(3-chloro-4-fluorophenyl)-2-(3,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109314987
ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109303228

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109315091) is ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nccc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is GSUWKMAKGWGPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-21(28)16-6-9-17(10-7-16)25-22-23-12-11-19(26-22)20(27)24-18-8-5-14(2)15(3)13-18/h5-13H,4H2,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109315091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).