tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate

C26H32N4O6 — CID 170646106

IUPACtert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2nc3ccc(C(=O)OC(C)(C)C)cc3n2C2CCC2)n(C)c(=O)c1OCC
InChIInChI=1S/C26H32N4O6/c1-7-34-20-19(25(33)35-8-2)28-21(29(6)23(20)31)22-27-17-13-12-15(24(32)36-26(3,4)5)14-18(17)30(22)16-10-9-11-16/h12-14,16H,7-11H2,1-6H3
InChIKeyAWYJRNVDBYYULO-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate

tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate (PubChem CID 170646106) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate
PubChem CID170646106
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Nametert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2nc3ccc(C(=O)OC(C)(C)C)cc3n2C2CCC2)n(C)c(=O)c1OCC
InChIInChI=1S/C26H32N4O6/c1-7-34-20-19(25(33)35-8-2)28-21(29(6)23(20)31)22-27-17-13-12-15(24(32)36-26(3,4)5)14-18(17)30(22)16-10-9-11-16/h12-14,16H,7-11H2,1-6H3
InChIKeyAWYJRNVDBYYULO-UHFFFAOYSA-N
XLogP4.05
TPSA114.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate?
The IUPAC name of tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate (CID 170646106) is tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate is CCOC(=O)c1nc(-c2nc3ccc(C(=O)OC(C)(C)C)cc3n2C2CCC2)n(C)c(=O)c1OCC.
What is the InChIKey of tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate?
The InChIKey is AWYJRNVDBYYULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-7-34-20-19(25(33)35-8-2)28-21(29(6)23(20)31)22-27-17-13-12-15(24(32)36-26(3,4)5)14-18(17)30(22)16-10-9-11-16/h12-14,16H,7-11H2,1-6H3.
What are the key properties of tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate?
tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170646106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).