2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one

C21H18ClN5O3 — CID 39963678

IUPAC2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCCc2ccc3c(c2)OCCO3)cnn1-c1nc2ccccc2[nH]1
InChIInChI=1S/C21H18ClN5O3/c22-19-16(23-8-7-13-5-6-17-18(11-13)30-10-9-29-17)12-24-27(20(19)28)21-25-14-3-1-2-4-15(14)26-21/h1-6,11-12,23H,7-10H2,(H,25,26)
InChIKeyGGUHHELEDRUDDC-UHFFFAOYSA-N
MW423.86 g/mol
LogP3.19
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one

2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one (PubChem CID 39963678) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one
PubChem CID39963678
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCCc2ccc3c(c2)OCCO3)cnn1-c1nc2ccccc2[nH]1
InChIInChI=1S/C21H18ClN5O3/c22-19-16(23-8-7-13-5-6-17-18(11-13)30-10-9-29-17)12-24-27(20(19)28)21-25-14-3-1-2-4-15(14)26-21/h1-6,11-12,23H,7-10H2,(H,25,26)
InChIKeyGGUHHELEDRUDDC-UHFFFAOYSA-N
XLogP3.19
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-phenylpyridazin-3-one
CID 9113184
2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one
CID 23474386
2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one
CID 9292394
4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 112839885
2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridazin-3-one
CID 41184217
2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-fluoroanilino)pyridazin-3-one
CID 23474356
4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one
CID 133286941
2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]pyridazin-3-one
CID 30639392
3-[2-(1,3-benzodioxol-5-yl)ethylamino]-1H-quinolin-2-one
CID 118001778
5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one
CID 136973683
3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine
CID 81037315
3-chloro-1-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzene-1,2-diamine
CID 104833960

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one (CID 39963678) is 2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one is O=c1c(Cl)c(NCCc2ccc3c(c2)OCCO3)cnn1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one?
The InChIKey is GGUHHELEDRUDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c22-19-16(23-8-7-13-5-6-17-18(11-13)30-10-9-29-17)12-24-27(20(19)28)21-25-14-3-1-2-4-15(14)26-21/h1-6,11-12,23H,7-10H2,(H,25,26).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one?
2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one has a molecular weight of 423.86 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one is sourced from PubChem (CID 39963678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).