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

C21H20N4O3 — CID 109314723

IUPACmethyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccnc(Nc2ccc(C)cc2C)n1
InChIInChI=1S/C21H20N4O3/c1-13-8-9-16(14(2)12-13)24-21-22-11-10-18(25-21)19(26)23-17-7-5-4-6-15(17)20(27)28-3/h4-12H,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyBHFGRXWBSWLGBG-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.88
Rot. Bonds5

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

methyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109314723) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109314723
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccnc(Nc2ccc(C)cc2C)n1
InChIInChI=1S/C21H20N4O3/c1-13-8-9-16(14(2)12-13)24-21-22-11-10-18(25-21)19(26)23-17-7-5-4-6-15(17)20(27)28-3/h4-12H,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyBHFGRXWBSWLGBG-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 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314141
N-(2-bromophenyl)-2-(2,4-dimethylanilino)pyrimidine-4-carboxamide
CID 109314730
methyl 2-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109318322
2-(2,4-dimethylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313507
methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317304
methyl 2-[[2-(4-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316110
methyl 2-[[2-(benzylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109303702
N-(2,4-dimethylphenyl)-2-[(2-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109303959
2-(2-chloroanilino)-N-(2-methoxy-5-methylphenyl)pyrimidine-4-carboxamide
CID 109316717
2-(2,4-dimethylanilino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109304896
N-(2,3-dimethylphenyl)-2-(2-methoxy-5-methylanilino)pyrimidine-4-carboxamide
CID 109315477
N-(2,4-dimethylphenyl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299687

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109314723) is methyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccnc(Nc2ccc(C)cc2C)n1.
What is the InChIKey of methyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is BHFGRXWBSWLGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-8-9-16(14(2)12-13)24-21-22-11-10-18(25-21)19(26)23-17-7-5-4-6-15(17)20(27)28-3/h4-12H,1-3H3,(H,23,26)(H,22,24,25).
What are the key properties of methyl 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[2-(2,4-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 2-[[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109314723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).