methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate

C22H22N4O3 — CID 109368691

IUPACmethyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)NCc3ccccc3C)nc(C)n2)c1
InChIInChI=1S/C22H22N4O3/c1-14-7-4-5-8-17(14)13-23-21(27)19-12-20(25-15(2)24-19)26-18-10-6-9-16(11-18)22(28)29-3/h4-12H,13H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyGEKNKMIUSZLEED-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.55
Rot. Bonds6

About methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate

methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 109368691) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
PubChem CID109368691
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)NCc3ccccc3C)nc(C)n2)c1
InChIInChI=1S/C22H22N4O3/c1-14-7-4-5-8-17(14)13-23-21(27)19-12-20(25-15(2)24-19)26-18-10-6-9-16(11-18)22(28)29-3/h4-12H,13H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyGEKNKMIUSZLEED-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112871753
6-(3-acetamidoanilino)-2-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109368688
methyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109369929
6-(3,4-dimethoxyanilino)-2-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109368685
methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 109365289
methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304143
2-methyl-N-[(2-methylphenyl)methyl]-6-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109368662
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
6-(2-methoxyethylamino)-2-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109364632
methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112848978
methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate
CID 109119781

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate (CID 109368691) is methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C(=O)NCc3ccccc3C)nc(C)n2)c1.
What is the InChIKey of methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is GEKNKMIUSZLEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-7-4-5-8-17(14)13-23-21(27)19-12-20(25-15(2)24-19)26-18-10-6-9-16(11-18)22(28)29-3/h4-12H,13H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate?
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-methyl-6-[(2-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109368691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).