5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one

C23H24BrN5O3 — CID 139785951

IUPAC5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one
SMILESCOc1cc2ncnc(N3CCC(n4c(=O)[nH]c5cc(C)c(Br)cc54)CC3)c2cc1OC
InChIInChI=1S/C23H24BrN5O3/c1-13-8-18-19(10-16(13)24)29(23(30)27-18)14-4-6-28(7-5-14)22-15-9-20(31-2)21(32-3)11-17(15)25-12-26-22/h8-12,14H,4-7H2,1-3H3,(H,27,30)
InChIKeyYTJSQLLIJHJKQJ-UHFFFAOYSA-N
MW498.38 g/mol
LogP4.20
Rot. Bonds4

About 5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one

5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one (PubChem CID 139785951) has the molecular formula C23H24BrN5O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is 5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one
PubChem CID139785951
Molecular FormulaC23H24BrN5O3
Molecular Weight498.38 g/mol
Exact Mass497.11
IUPAC Name5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one
SMILESCOc1cc2ncnc(N3CCC(n4c(=O)[nH]c5cc(C)c(Br)cc54)CC3)c2cc1OC
InChIInChI=1S/C23H24BrN5O3/c1-13-8-18-19(10-16(13)24)29(23(30)27-18)14-4-6-28(7-5-14)22-15-9-20(31-2)21(32-3)11-17(15)25-12-26-22/h8-12,14H,4-7H2,1-3H3,(H,27,30)
InChIKeyYTJSQLLIJHJKQJ-UHFFFAOYSA-N
XLogP4.20
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1H-quinazoline-2,4-dione
CID 14668436
6-methyl-3-[1-(6-methylquinazolin-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 139785898
3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one
CID 139785905
1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-one
CID 14738823
1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]imidazolidine-2-thione
CID 14738824
1,3-dibutyl-8-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]imidazo[4,5-g]quinazolin-2-one
CID 139785963
1-butyl-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methylquinazoline-2,4-dione
CID 22923409
8-chloro-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-methylquinazoline-2,4-dione
CID 22923428
6,7-dimethoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]quinazoline
CID 167049154
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928
1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-ol
CID 21487876
(2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride
CID 18607961

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one?
The IUPAC name of 5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one (CID 139785951) is 5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one is COc1cc2ncnc(N3CCC(n4c(=O)[nH]c5cc(C)c(Br)cc54)CC3)c2cc1OC.
What is the InChIKey of 5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one?
The InChIKey is YTJSQLLIJHJKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O3/c1-13-8-18-19(10-16(13)24)29(23(30)27-18)14-4-6-28(7-5-14)22-15-9-20(31-2)21(32-3)11-17(15)25-12-26-22/h8-12,14H,4-7H2,1-3H3,(H,27,30).
What are the key properties of 5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one?
5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one has a molecular weight of 498.38 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 139785951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).