methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C21H20N4O4 — CID 109317891

IUPACmethyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOc1ccc(NC(=O)c2ccnc(Nc3cccc(C(=O)OC)c3)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-3-29-17-9-7-15(8-10-17)23-19(26)18-11-12-22-21(25-18)24-16-6-4-5-14(13-16)20(27)28-2/h4-13H,3H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyDSKNZTLLEZKOEJ-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.66
Rot. Bonds7

About methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109317891) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109317891
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namemethyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOc1ccc(NC(=O)c2ccnc(Nc3cccc(C(=O)OC)c3)n2)cc1
InChIInChI=1S/C21H20N4O4/c1-3-29-17-9-7-15(8-10-17)23-19(26)18-11-12-22-21(25-18)24-16-6-4-5-14(13-16)20(27)28-2/h4-13H,3H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyDSKNZTLLEZKOEJ-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 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109313951
N-(4-acetylphenyl)-2-(4-ethoxyanilino)pyrimidine-4-carboxamide
CID 109317859
2-(2,6-diethylanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109316253
methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109316787
2-(3-acetylanilino)-N-(3-acetylphenyl)pyrimidine-4-carboxamide
CID 109318161
methyl 3-[[4-[(2,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314939
2-(3-methoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313540
methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109317806
N-(3-chloro-4-methylphenyl)-2-(4-ethoxyanilino)pyrimidine-4-carboxamide
CID 109317293
N-(4-cyanophenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109317646
2-(2,5-dimethylanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109314853
methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304412

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109317891) is methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is CCOc1ccc(NC(=O)c2ccnc(Nc3cccc(C(=O)OC)c3)n2)cc1.
What is the InChIKey of methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is DSKNZTLLEZKOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-29-17-9-7-15(8-10-17)23-19(26)18-11-12-22-21(25-18)24-16-6-4-5-14(13-16)20(27)28-2/h4-13H,3H2,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-[(4-ethoxyphenyl)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 methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109317891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).