2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one

C27H23N5O2 — CID 129155802

IUPAC2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one
SMILESCC(=O)c1cccc(Cn2nc(-c3cccc(Cn4c(N)nc5ccccc54)c3)ccc2=O)c1
InChIInChI=1S/C27H23N5O2/c1-18(33)21-8-4-7-20(14-21)17-32-26(34)13-12-23(30-32)22-9-5-6-19(15-22)16-31-25-11-3-2-10-24(25)29-27(31)28/h2-15H,16-17H2,1H3,(H2,28,29)
InChIKeyJIQBKYFRDHWBIA-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.14
Rot. Bonds6

About 2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one

2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one (PubChem CID 129155802) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one
PubChem CID129155802
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one
SMILESCC(=O)c1cccc(Cn2nc(-c3cccc(Cn4c(N)nc5ccccc54)c3)ccc2=O)c1
InChIInChI=1S/C27H23N5O2/c1-18(33)21-8-4-7-20(14-21)17-32-26(34)13-12-23(30-32)22-9-5-6-19(15-22)16-31-25-11-3-2-10-24(25)29-27(31)28/h2-15H,16-17H2,1H3,(H2,28,29)
InChIKeyJIQBKYFRDHWBIA-UHFFFAOYSA-N
XLogP4.14
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one?
The IUPAC name of 2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one (CID 129155802) is 2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one.
What is the SMILES notation for 2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one?
The canonical SMILES for 2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one is CC(=O)c1cccc(Cn2nc(-c3cccc(Cn4c(N)nc5ccccc54)c3)ccc2=O)c1.
What is the InChIKey of 2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one?
The InChIKey is JIQBKYFRDHWBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-18(33)21-8-4-7-20(14-21)17-32-26(34)13-12-23(30-32)22-9-5-6-19(15-22)16-31-25-11-3-2-10-24(25)29-27(31)28/h2-15H,16-17H2,1H3,(H2,28,29).
What are the key properties of 2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one?
2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one has a molecular weight of 449.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetylphenyl)methyl]-6-[3-[(2-aminobenzimidazol-1-yl)methyl]phenyl]pyridazin-3-one is sourced from PubChem (CID 129155802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).