4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C25H23BrN6O3 — CID 135681647

IUPAC4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCOc1ccc(Br)cc1C(O)CNc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1
InChIInChI=1S/C25H23BrN6O3/c1-14-9-16(32-8-7-27-13-32)11-19-23(14)31-24(30-19)22-18(5-6-28-25(22)34)29-12-20(33)17-10-15(26)3-4-21(17)35-2/h3-11,13,20,33H,12H2,1-2H3,(H,30,31)(H2,28,29,34)
InChIKeyKJSBANRXOPAGMD-UHFFFAOYSA-N
MW535.40 g/mol
LogP4.33
Rot. Bonds7

About 4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135681647) has the molecular formula C25H23BrN6O3 and a molecular weight of 535.40 g/mol. Its IUPAC name is 4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID135681647
Molecular FormulaC25H23BrN6O3
Molecular Weight535.40 g/mol
Exact Mass534.10
IUPAC Name4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCOc1ccc(Br)cc1C(O)CNc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1
InChIInChI=1S/C25H23BrN6O3/c1-14-9-16(32-8-7-27-13-32)11-19-23(14)31-24(30-19)22-18(5-6-28-25(22)34)29-12-20(33)17-10-15(26)3-4-21(17)35-2/h3-11,13,20,33H,12H2,1-2H3,(H,30,31)(H2,28,29,34)
InChIKeyKJSBANRXOPAGMD-UHFFFAOYSA-N
XLogP4.33
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.40
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681763
4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681820
4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681618
4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681565
3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one
CID 135681854
4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135530495
ethyl N-[4-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]-2-(iodomethyl)phenyl]carbamate
CID 136595934
methyl 2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-3-phenylpropanoate
CID 135553452
N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide
CID 135681930
4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681732
4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553316
4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553372

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135681647) is 4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is COc1ccc(Br)cc1C(O)CNc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1.
What is the InChIKey of 4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is KJSBANRXOPAGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN6O3/c1-14-9-16(32-8-7-27-13-32)11-19-23(14)31-24(30-19)22-18(5-6-28-25(22)34)29-12-20(33)17-10-15(26)3-4-21(17)35-2/h3-11,13,20,33H,12H2,1-2H3,(H,30,31)(H2,28,29,34).
What are the key properties of 4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 535.40 g/mol, XLogP of 4.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135681647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).