methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate

C22H22N4O3 — CID 112848978

IUPACmethyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)Nc3cc(C)ccc3C)nc(C)n2)c1
InChIInChI=1S/C22H22N4O3/c1-13-8-9-14(2)18(10-13)26-21(27)19-12-20(24-15(3)23-19)25-17-7-5-6-16(11-17)22(28)29-4/h5-12H,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyGOWMCIJDIZIPSD-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.18
Rot. Bonds5

About methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate

methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112848978) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112848978
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)Nc3cc(C)ccc3C)nc(C)n2)c1
InChIInChI=1S/C22H22N4O3/c1-13-8-9-14(2)18(10-13)26-21(27)19-12-20(24-15(3)23-19)25-17-7-5-6-16(11-17)22(28)29-4/h5-12H,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyGOWMCIJDIZIPSD-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 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[6-(3-chloroanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112850075
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112850176
methyl 3-[[4-[(2,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314939
N-(2,4-dimethylphenyl)-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 112848883
methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 109365289
methyl 3-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112846398
methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112849299
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109368691
6-(4-cyanoanilino)-N-(2,5-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112848989
N-(2,5-dimethylphenyl)-2-methyl-6-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 112848969
methyl 3-[[6-(2,5-dimethylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109127592
methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127560

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate (CID 112848978) is methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C(=O)Nc3cc(C)ccc3C)nc(C)n2)c1.
What is the InChIKey of methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is GOWMCIJDIZIPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13-8-9-14(2)18(10-13)26-21(27)19-12-20(24-15(3)23-19)25-17-7-5-6-16(11-17)22(28)29-4/h5-12H,1-4H3,(H,26,27)(H,23,24,25).
What are the key properties of methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-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 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112848978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).