tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate

C20H22N4O7 — CID 90022397

IUPACtert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)n(C(=O)OC(C)(C)C)c(=O)n3C)c(=O)[nH]c1=O
InChIInChI=1S/C20H22N4O7/c1-6-30-16(26)12-10-23(17(27)21-15(12)25)11-7-8-13-14(9-11)24(18(28)22(13)5)19(29)31-20(2,3)4/h7-10H,6H2,1-5H3,(H,21,25,27)
InChIKeyKGTWVFJORJTYGX-UHFFFAOYSA-N
MW430.42 g/mol
LogP1.14
Rot. Bonds3

About tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate

tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate (PubChem CID 90022397) has the molecular formula C20H22N4O7 and a molecular weight of 430.42 g/mol. Its IUPAC name is tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate
PubChem CID90022397
Molecular FormulaC20H22N4O7
Molecular Weight430.42 g/mol
Exact Mass430.15
IUPAC Nametert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)n(C(=O)OC(C)(C)C)c(=O)n3C)c(=O)[nH]c1=O
InChIInChI=1S/C20H22N4O7/c1-6-30-16(26)12-10-23(17(27)21-15(12)25)11-7-8-13-14(9-11)24(18(28)22(13)5)19(29)31-20(2,3)4/h7-10H,6H2,1-5H3,(H,21,25,27)
InChIKeyKGTWVFJORJTYGX-UHFFFAOYSA-N
XLogP1.14
TPSA134.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 123528972
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
tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 170994216
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
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
tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate
CID 90876047
ethyl 1,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dioxoquinoxaline-6-carboxylate
CID 156537612
ethyl 3-[(3-chloro-2-methylphenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 118091989
1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate
CID 170683440
2-O-tert-butyl 4-O-ethyl 3-amino-1-(3-fluorophenyl)pyrrole-2,4-dicarboxylate
CID 58271024
7-O-tert-butyl 5-O-ethyl benzo[c]carbazole-5,7-dicarboxylate
CID 122233617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate (CID 90022397) is tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate is CCOC(=O)c1cn(-c2ccc3c(c2)n(C(=O)OC(C)(C)C)c(=O)n3C)c(=O)[nH]c1=O.
What is the InChIKey of tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate?
The InChIKey is KGTWVFJORJTYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O7/c1-6-30-16(26)12-10-23(17(27)21-15(12)25)11-7-8-13-14(9-11)24(18(28)22(13)5)19(29)31-20(2,3)4/h7-10H,6H2,1-5H3,(H,21,25,27).
What are the key properties of tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate?
tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate has a molecular weight of 430.42 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 90022397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).