methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate

C21H20N4O3 — CID 109315289

IUPACmethyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccnc(Nc3c(C)cccc3C)n2)cc1
InChIInChI=1S/C21H20N4O3/c1-13-5-4-6-14(2)18(13)25-21-22-12-11-17(24-21)19(26)23-16-9-7-15(8-10-16)20(27)28-3/h4-12H,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyIGODHSUGPQUOIQ-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.88
Rot. Bonds5

About methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate

methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109315289) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109315289
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccnc(Nc3c(C)cccc3C)n2)cc1
InChIInChI=1S/C21H20N4O3/c1-13-5-4-6-14(2)18(13)25-21-22-12-11-17(24-21)19(26)23-16-9-7-15(8-10-16)20(27)28-3/h4-12H,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyIGODHSUGPQUOIQ-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 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109315951
N-[4-(diethylamino)phenyl]-2-(2,6-dimethylanilino)pyrimidine-4-carboxamide
CID 109315291
methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318359
N-(4-acetylphenyl)-2-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109316296
methyl 4-[[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316030
methyl 4-[[2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109304279
methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109317806
N-(2-ethyl-6-methylphenyl)-2-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109315975
methyl 4-[[4-(2,4,6-trimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109220533
2-(4-acetamidoanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109315987
2-(3,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315347
methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109313951

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109315289) is methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccnc(Nc3c(C)cccc3C)n2)cc1.
What is the InChIKey of methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is IGODHSUGPQUOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-5-4-6-14(2)18(13)25-21-22-12-11-17(24-21)19(26)23-16-9-7-15(8-10-16)20(27)28-3/h4-12H,1-3H3,(H,23,26)(H,22,24,25).
What are the key properties of methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]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 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109315289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).