3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one

C25H28N6O2 — CID 135978796

IUPAC3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one
SMILESCc1cc(-c2cc(-c3nc4ccc(CN5CCN(C)CC5)cc4[nH]3)c(=O)[nH]n2)cc(C)c1O
InChIInChI=1S/C25H28N6O2/c1-15-10-18(11-16(2)23(15)32)21-13-19(25(33)29-28-21)24-26-20-5-4-17(12-22(20)27-24)14-31-8-6-30(3)7-9-31/h4-5,10-13,32H,6-9,14H2,1-3H3,(H,26,27)(H,29,33)
InChIKeyHVQKVUBZVRHAFV-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.05
Rot. Bonds4

About 3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one

3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one (PubChem CID 135978796) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one
PubChem CID135978796
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one
SMILESCc1cc(-c2cc(-c3nc4ccc(CN5CCN(C)CC5)cc4[nH]3)c(=O)[nH]n2)cc(C)c1O
InChIInChI=1S/C25H28N6O2/c1-15-10-18(11-16(2)23(15)32)21-13-19(25(33)29-28-21)24-26-20-5-4-17(12-22(20)27-24)14-31-8-6-30(3)7-9-31/h4-5,10-13,32H,6-9,14H2,1-3H3,(H,26,27)(H,29,33)
InChIKeyHVQKVUBZVRHAFV-UHFFFAOYSA-N
XLogP3.05
TPSA101.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-hydroxy-(1,1'-biphenyl)-3-yl)-1H-1,3-benzodiazole-5-carboximidamide
CID 1504
({3-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl}methyl)urea
CID 135528873
2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide
CID 145946097
2-[5-(2-aminoethyl)-2-hydroxy-3-phenylphenyl]-3H-benzimidazole-5-carboximidamide
CID 447506
1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 3665533
N'-[(E)-(2-hydroxyphenyl)methylidene]-2-methyl-1H-benzimidazole-6-carbohydrazide
CID 135509001
1-ethyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 135519894
N'-(3-Allyl-2-hydroxybenzylidene)-1H-benzimidazole-6-carbohydrazide
CID 135550904
4-methyl-3-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-dihydrobenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 122345
(E)-4-(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)-N'-(3-hydroxybenzylidene) benzohydrazide (2)
CID 118986829
Cra_23653
CID 135559095
(E)-3-(1H-benzo[d]imidazol-1-yl)-N'-(2-hydroxybenzylidene)propanehydrazide
CID 135517132

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one (CID 135978796) is 3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one is Cc1cc(-c2cc(-c3nc4ccc(CN5CCN(C)CC5)cc4[nH]3)c(=O)[nH]n2)cc(C)c1O.
What is the InChIKey of 3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one?
The InChIKey is HVQKVUBZVRHAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15-10-18(11-16(2)23(15)32)21-13-19(25(33)29-28-21)24-26-20-5-4-17(12-22(20)27-24)14-31-8-6-30(3)7-9-31/h4-5,10-13,32H,6-9,14H2,1-3H3,(H,26,27)(H,29,33).
What are the key properties of 3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one?
3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one has a molecular weight of 444.54 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dimethylphenyl)-5-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 135978796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).