ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate

C17H18N4O5 — CID 123528972

IUPACethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)n(CC)c(=O)n3C)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N4O5/c1-4-20-13-8-10(6-7-12(13)19(3)17(20)25)21-9-11(15(23)26-5-2)14(22)18-16(21)24/h6-9H,4-5H2,1-3H3,(H,18,22,24)
InChIKeyFOBCKZLCZIWWOH-UHFFFAOYSA-N
MW358.35 g/mol
LogP0.38
Rot. Bonds4

About ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate

ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 123528972) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
PubChem CID123528972
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Nameethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)n(CC)c(=O)n3C)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N4O5/c1-4-20-13-8-10(6-7-12(13)19(3)17(20)25)21-9-11(15(23)26-5-2)14(22)18-16(21)24/h6-9H,4-5H2,1-3H3,(H,18,22,24)
InChIKeyFOBCKZLCZIWWOH-UHFFFAOYSA-N
XLogP0.38
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 90022397
ethyl 1-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 90023223
ethyl 2,4-dioxo-1-[4-(5-oxopyrrolidin-2-yl)phenyl]pyrimidine-5-carboxylate
CID 118064902
ethyl 3-[(3-chloro-2-methylphenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 118091989
ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 118092015
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 90013600
ethyl 4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,5-dioxo-4,6-dihydro-3H-pyrano[3,2-c]pyridine-8-carboxylate
CID 86206943
1-(3-fluoro-4-methylphenyl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 79874454
ethyl 2-(3,4-dimethylphenyl)-5-oxo-1H-pyrazole-4-carboxylate
CID 141261291
ethyl 3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 22334989
ethyl 3-[2-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 154562875

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate (CID 123528972) is ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc3c(c2)n(CC)c(=O)n3C)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The InChIKey is FOBCKZLCZIWWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-4-20-13-8-10(6-7-12(13)19(3)17(20)25)21-9-11(15(23)26-5-2)14(22)18-16(21)24/h6-9H,4-5H2,1-3H3,(H,18,22,24).
What are the key properties of ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 123528972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).