methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate

C22H22N4O3 — CID 109335692

IUPACmethyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(C(=O)Nc3ccc(C)cc3C)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-13-5-10-18(14(2)11-13)25-20(27)19-12-15(3)23-22(26-19)24-17-8-6-16(7-9-17)21(28)29-4/h5-12H,1-4H3,(H,25,27)(H,23,24,26)
InChIKeyRBMLISAMZMHLPS-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.18
Rot. Bonds5

About methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate

methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 109335692) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID109335692
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(C(=O)Nc3ccc(C)cc3C)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-13-5-10-18(14(2)11-13)25-20(27)19-12-15(3)23-22(26-19)24-17-8-6-16(7-9-17)21(28)29-4/h5-12H,1-4H3,(H,25,27)(H,23,24,26)
InChIKeyRBMLISAMZMHLPS-UHFFFAOYSA-N
XLogP4.18
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-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

methyl 4-[[6-methyl-2-(4-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109335103
methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109335183
2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335672
methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109290743
N-(3,4-dimethoxyphenyl)-2-(2,4-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109335636
2-(4-acetylanilino)-6-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 109334854
methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928090
methyl 4-[[2-(3-chloroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109337055
2-(3,4-dimethoxyanilino)-N-(2,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335782
methyl 4-[[4-(cyclopentylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109322233
N-(2,4-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109329264
methyl 4-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109332677

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate (CID 109335692) is methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C)cc(C(=O)Nc3ccc(C)cc3C)n2)cc1.
What is the InChIKey of methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is RBMLISAMZMHLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13-5-10-18(14(2)11-13)25-20(27)19-12-15(3)23-22(26-19)24-17-8-6-16(7-9-17)21(28)29-4/h5-12H,1-4H3,(H,25,27)(H,23,24,26).
What are the key properties of methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109335692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).