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

C21H20N4O3 — CID 109357225

IUPACmethyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)Nc3cccc(C)c3C)ncn2)c1
InChIInChI=1S/C21H20N4O3/c1-13-6-4-9-17(14(13)2)25-20(26)18-11-19(23-12-22-18)24-16-8-5-7-15(10-16)21(27)28-3/h4-12H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyOCYGBZVVBUMRAU-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.88
Rot. Bonds5

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

methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 109357225) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
PubChem CID109357225
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C(=O)Nc3cccc(C)c3C)ncn2)c1
InChIInChI=1S/C21H20N4O3/c1-13-6-4-9-17(14(13)2)25-20(26)18-11-19(23-12-22-18)24-16-8-5-7-15(10-16)21(27)28-3/h4-12H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyOCYGBZVVBUMRAU-UHFFFAOYSA-N
XLogP3.88
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
N-(2,3-dimethylphenyl)-6-(3-fluoroanilino)pyrimidine-4-carboxamide
CID 109357229
methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109358350
N-(2,3-dimethylphenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357205
methyl 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358245
methyl 3-[[6-[(4-cyanophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359511
methyl 3-[[6-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358989
methyl 3-[[6-(cyclopentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109341519
methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221110
methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112849299
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340145
methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865178

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (CID 109357225) is methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C(=O)Nc3cccc(C)c3C)ncn2)c1.
What is the InChIKey of methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is OCYGBZVVBUMRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-6-4-9-17(14(13)2)25-20(26)18-11-19(23-12-22-18)24-16-8-5-7-15(10-16)21(27)28-3/h4-12H,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109357225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).