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

C21H20N4O4 — CID 109317806

IUPACmethyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOc1ccccc1Nc1nccc(C(=O)Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C21H20N4O4/c1-3-29-18-7-5-4-6-16(18)24-21-22-13-12-17(25-21)19(26)23-15-10-8-14(9-11-15)20(27)28-2/h4-13H,3H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyUJRXFAWRMFHORI-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.66
Rot. Bonds7

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

methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109317806) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109317806
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namemethyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOc1ccccc1Nc1nccc(C(=O)Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C21H20N4O4/c1-3-29-18-7-5-4-6-16(18)24-21-22-13-12-17(25-21)19(26)23-15-10-8-14(9-11-15)20(27)28-2/h4-13H,3H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyUJRXFAWRMFHORI-UHFFFAOYSA-N
XLogP3.66
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[2-(2-propan-2-ylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316030
methyl 4-[[5-(2-ethoxyanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200002
2-(2-ethoxyanilino)-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109313935
2-(2-ethoxyanilino)-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109317808
N-(2-ethoxyphenyl)-2-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109316584
ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317585
N-(2,6-difluorophenyl)-2-(2-ethoxyanilino)pyrimidine-4-carboxamide
CID 109317819
2-(2-ethoxyanilino)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109317811
2-(2,4-dimethoxyanilino)-N-(2-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109317827
methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109315289
methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109315951
methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317891

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109317806) is methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate is CCOc1ccccc1Nc1nccc(C(=O)Nc2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is UJRXFAWRMFHORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-29-18-7-5-4-6-16(18)24-21-22-13-12-17(25-21)19(26)23-15-10-8-14(9-11-15)20(27)28-2/h4-13H,3H2,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 392.42 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109317806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).