tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate

C20H21BrN6O4 — CID 129269306

IUPACtert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate
SMILESCn1c(Br)nc2c1c(=O)n(Cc1nc3ccccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C20H21BrN6O4/c1-20(2,3)31-19(30)27-12-9-7-6-8-11(12)22-13(27)10-26-16(28)14-15(25(5)18(26)29)23-17(21)24(14)4/h6-9H,10H2,1-5H3
InChIKeyKYTCVOUQZMQUMG-UHFFFAOYSA-N
MW489.33 g/mol
LogP2.38
Rot. Bonds2

About tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate

tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate (PubChem CID 129269306) has the molecular formula C20H21BrN6O4 and a molecular weight of 489.33 g/mol. Its IUPAC name is tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate
PubChem CID129269306
Molecular FormulaC20H21BrN6O4
Molecular Weight489.33 g/mol
Exact Mass488.08
IUPAC Nametert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate
SMILESCn1c(Br)nc2c1c(=O)n(Cc1nc3ccccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C20H21BrN6O4/c1-20(2,3)31-19(30)27-12-9-7-6-8-11(12)22-13(27)10-26-16(28)14-15(25(5)18(26)29)23-17(21)24(14)4/h6-9H,10H2,1-5H3
InChIKeyKYTCVOUQZMQUMG-UHFFFAOYSA-N
XLogP2.38
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate (CID 129269306) is tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate is Cn1c(Br)nc2c1c(=O)n(Cc1nc3ccccc3n1C(=O)OC(C)(C)C)c(=O)n2C.
What is the InChIKey of tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate?
The InChIKey is KYTCVOUQZMQUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O4/c1-20(2,3)31-19(30)27-12-9-7-6-8-11(12)22-13(27)10-26-16(28)14-15(25(5)18(26)29)23-17(21)24(14)4/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate?
tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate has a molecular weight of 489.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 129269306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).