3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one

C23H23BrN6O2 — CID 142923527

IUPAC3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one
SMILESC/N=C/c1c(N)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(Br)c4)cc[nH]c3=O)nc2c1C
InChIInChI=1S/C23H23BrN6O2/c1-12-15(10-26-2)16(25)9-18-21(12)30-22(29-18)20-17(6-7-27-23(20)32)28-11-19(31)13-4-3-5-14(24)8-13/h3-10,19,31H,11,25H2,1-2H3,(H,29,30)(H2,27,28,32)/b26-10+/t19-/m0/s1
InChIKeyYTDOUDCNMJSJQB-CZLKLAILSA-N
MW495.38 g/mol
LogP3.77
Rot. Bonds6

About 3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one

3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one (PubChem CID 142923527) has the molecular formula C23H23BrN6O2 and a molecular weight of 495.38 g/mol. Its IUPAC name is 3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one
PubChem CID142923527
Molecular FormulaC23H23BrN6O2
Molecular Weight495.38 g/mol
Exact Mass494.11
IUPAC Name3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one
SMILESC/N=C/c1c(N)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(Br)c4)cc[nH]c3=O)nc2c1C
InChIInChI=1S/C23H23BrN6O2/c1-12-15(10-26-2)16(25)9-18-21(12)30-22(29-18)20-17(6-7-27-23(20)32)28-11-19(31)13-4-3-5-14(24)8-13/h3-10,19,31H,11,25H2,1-2H3,(H,29,30)(H2,27,28,32)/b26-10+/t19-/m0/s1
InChIKeyYTDOUDCNMJSJQB-CZLKLAILSA-N
XLogP3.77
TPSA132.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681889
N'-amino-2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazole-5-carboximidamide
CID 136655043
2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
CID 135681730
3-(6-acetyl-4-methyl-1H-benzimidazol-2-yl)-4-[(2-hydroxy-2-phenylethyl)amino]-1H-pyridin-2-one
CID 135553292
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681603
4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553400
2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide
CID 136595939
N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide
CID 135681594
2-[4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
CID 135681852
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681601
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681927
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

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one?
The IUPAC name of 3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one (CID 142923527) is 3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one?
The canonical SMILES for 3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one is C/N=C/c1c(N)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(Br)c4)cc[nH]c3=O)nc2c1C.
What is the InChIKey of 3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one?
The InChIKey is YTDOUDCNMJSJQB-CZLKLAILSA-N. The full InChI is InChI=1S/C23H23BrN6O2/c1-12-15(10-26-2)16(25)9-18-21(12)30-22(29-18)20-17(6-7-27-23(20)32)28-11-19(31)13-4-3-5-14(24)8-13/h3-10,19,31H,11,25H2,1-2H3,(H,29,30)(H2,27,28,32)/b26-10+/t19-/m0/s1.
What are the key properties of 3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one?
3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one has a molecular weight of 495.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 142923527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).