ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C21H20N4O4 — CID 109317585

IUPACethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)Nc3ccccc3OC)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-3-29-20(27)14-8-10-15(11-9-14)23-21-22-13-12-17(25-21)19(26)24-16-6-4-5-7-18(16)28-2/h4-13H,3H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyXUGCSMLTPODYMU-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.66
Rot. Bonds7

About ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109317585) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109317585
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Nameethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(C(=O)Nc3ccccc3OC)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-3-29-20(27)14-8-10-15(11-9-14)23-21-22-13-12-17(25-21)19(26)24-16-6-4-5-7-18(16)28-2/h4-13H,3H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyXUGCSMLTPODYMU-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

N-(2-methoxyphenyl)-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109314028
ethyl 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315091
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
N-(2-ethoxyphenyl)-2-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109316584
ethyl 4-[[4-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315230
methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109317806
ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303879
2-(2-methoxyanilino)-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 109313739
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
2-(4-methoxyanilino)-N-(2-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109317703
2-(4-ethoxyanilino)-N-(2-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337457
ethyl 4-[[2-(2-methoxyanilino)pyridine-4-carbonyl]amino]benzoate
CID 109177937

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109317585) is ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nccc(C(=O)Nc3ccccc3OC)n2)cc1.
What is the InChIKey of ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is XUGCSMLTPODYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-29-20(27)14-8-10-15(11-9-14)23-21-22-13-12-17(25-21)19(26)24-16-6-4-5-7-18(16)28-2/h4-13H,3H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]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 ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109317585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).