6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one

C21H21N5O3 — CID 174769870

IUPAC6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one
SMILESCOc1cc2nc(N)n(Cc3cccc(-c4ccc(=O)n(C)n4)c3)c2cc1OC
InChIInChI=1S/C21H21N5O3/c1-25-20(27)8-7-15(24-25)14-6-4-5-13(9-14)12-26-17-11-19(29-3)18(28-2)10-16(17)23-21(26)22/h4-11H,12H2,1-3H3,(H2,22,23)
InChIKeyOZEXNHKVJXSHBE-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.44
Rot. Bonds5

About 6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one

6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one (PubChem CID 174769870) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one
PubChem CID174769870
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one
SMILESCOc1cc2nc(N)n(Cc3cccc(-c4ccc(=O)n(C)n4)c3)c2cc1OC
InChIInChI=1S/C21H21N5O3/c1-25-20(27)8-7-15(24-25)14-6-4-5-13(9-14)12-26-17-11-19(29-3)18(28-2)10-16(17)23-21(26)22/h4-11H,12H2,1-3H3,(H2,22,23)
InChIKeyOZEXNHKVJXSHBE-UHFFFAOYSA-N
XLogP2.44
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 90332722
6-(3,4-dimethoxyphenyl)-2-methylpyridazin-3-one
CID 7659900
2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one
CID 129155802
1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine
CID 83003457
3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 118600049
5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine
CID 83003477
6-(3-chlorophenyl)-2-methylpyridazin-3-one
CID 102592574
3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158014
6-fluoro-5-iodo-1-[(3-methoxyphenyl)methyl]benzimidazol-2-amine
CID 66101378
6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methyl]pyridazin-3-one
CID 7659905
5,6-dimethoxy-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-amine
CID 83003441
3-[3-(fluoromethyl)phenyl]-1-methylpyrazol-5-amine
CID 117293427

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one (CID 174769870) is 6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one is COc1cc2nc(N)n(Cc3cccc(-c4ccc(=O)n(C)n4)c3)c2cc1OC.
What is the InChIKey of 6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one?
The InChIKey is OZEXNHKVJXSHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-25-20(27)8-7-15(24-25)14-6-4-5-13(9-14)12-26-17-11-19(29-3)18(28-2)10-16(17)23-21(26)22/h4-11H,12H2,1-3H3,(H2,22,23).
What are the key properties of 6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one?
6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one has a molecular weight of 391.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2-amino-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 174769870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).