ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate

C22H22N4O3 — CID 112848178

IUPACethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C(=O)Nc3ccccc3C)nc(C)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-4-29-22(28)16-9-11-17(12-10-16)25-20-13-19(23-15(3)24-20)21(27)26-18-8-6-5-7-14(18)2/h5-13H,4H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyDXKIOZBXSICBDV-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.27
Rot. Bonds6

About ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 112848178) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
PubChem CID112848178
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C(=O)Nc3ccccc3C)nc(C)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-4-29-22(28)16-9-11-17(12-10-16)25-20-13-19(23-15(3)24-20)21(27)26-18-8-6-5-7-14(18)2/h5-13H,4H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyDXKIOZBXSICBDV-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-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-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

methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112849299
ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109366834
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 112848176
methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 112848094
N-(2-chlorophenyl)-2-methyl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 112848065
N-(2-fluorophenyl)-2-methyl-6-(4-methylanilino)pyrimidine-4-carboxamide
CID 112848349
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772
ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877726
ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127567
6-(tert-butylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 109373670
methyl 4-[[5-[(2-methylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109289688
N-(2-tert-butylphenyl)-6-(4-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112849731

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (CID 112848178) is ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C(=O)Nc3ccccc3C)nc(C)n2)cc1.
What is the InChIKey of ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is DXKIOZBXSICBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-22(28)16-9-11-17(12-10-16)25-20-13-19(23-15(3)24-20)21(27)26-18-8-6-5-7-14(18)2/h5-13H,4H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-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-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112848178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).