5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one

C23H22ClN5O3 — CID 156682981

IUPAC5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one
SMILESC/N=C/c1c(N)c(Cl)c(-c2nc3ccc(OC)cc3[nH]2)c(=O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C23H22ClN5O3/c1-26-11-18-21(25)20(24)19(22-27-16-9-8-15(32-3)10-17(16)28-22)23(30)29(18)12-13-4-6-14(31-2)7-5-13/h4-11H,12,25H2,1-3H3,(H,27,28)/b26-11+
InChIKeyILUIENXBXOXFFW-KBKYJPHKSA-N
MW451.91 g/mol
LogP3.74
Rot. Bonds6

About 5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one

5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one (PubChem CID 156682981) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is 5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one.

Molecular Properties

Compound Name5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one
PubChem CID156682981
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one
SMILESC/N=C/c1c(N)c(Cl)c(-c2nc3ccc(OC)cc3[nH]2)c(=O)n1Cc1ccc(OC)cc1
InChIInChI=1S/C23H22ClN5O3/c1-26-11-18-21(25)20(24)19(22-27-16-9-8-15(32-3)10-17(16)28-22)23(30)29(18)12-13-4-6-14(31-2)7-5-13/h4-11H,12,25H2,1-3H3,(H,27,28)/b26-11+
InChIKeyILUIENXBXOXFFW-KBKYJPHKSA-N
XLogP3.74
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-5-one
CID 138633811
5-amino-4-chloro-3-(6-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-6-(methyliminomethyl)-1H-pyridin-2-one
CID 156682976
2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)aniline
CID 107049937
7-chloro-2-ethyl-6-[5-(2-hydroxyethylamino)-6-methyl-1H-benzimidazol-2-yl]-4-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-5-one
CID 167112505
3-(6-methoxy-1H-benzimidazol-2-yl)aniline
CID 754001
3-(6-methoxy-1H-benzimidazol-2-yl)-5-methylthiophen-2-amine
CID 65017726
2-(4-chloro-2-fluorophenyl)-6-methoxy-1H-benzimidazole
CID 65018051
3-[(4-chlorophenyl)methyl]-6-methoxy-1H-benzimidazol-2-one
CID 117207544
6-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]quinazolin-4-one
CID 39760818
1-[(4-chlorophenyl)methyl]-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724410
1-(3,5-diamino-6-chloropyrazin-2-yl)-3-(6-methoxy-1H-benzimidazol-2-yl)propan-1-one
CID 88939516
4-chloro-2-(6-methoxy-1H-benzimidazol-2-yl)phenol
CID 135905264

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one?
The IUPAC name of 5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one (CID 156682981) is 5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one.
What is the SMILES notation for 5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one?
The canonical SMILES for 5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one is C/N=C/c1c(N)c(Cl)c(-c2nc3ccc(OC)cc3[nH]2)c(=O)n1Cc1ccc(OC)cc1.
What is the InChIKey of 5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one?
The InChIKey is ILUIENXBXOXFFW-KBKYJPHKSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-26-11-18-21(25)20(24)19(22-27-16-9-8-15(32-3)10-17(16)28-22)23(30)29(18)12-13-4-6-14(31-2)7-5-13/h4-11H,12,25H2,1-3H3,(H,27,28)/b26-11+.
What are the key properties of 5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one?
5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one has a molecular weight of 451.91 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-(methyliminomethyl)pyridin-2-one is sourced from PubChem (CID 156682981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).