4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one

C17H20BrN3O3 — CID 133303020

IUPAC4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one
SMILESCC(C)C(Nc1cnn(C)c(=O)c1Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20BrN3O3/c1-10(2)16(20-12-9-19-21(3)17(22)15(12)18)11-4-5-13-14(8-11)24-7-6-23-13/h4-5,8-10,16,20H,6-7H2,1-3H3
InChIKeyKANFCRLAZRXDNS-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.12
Rot. Bonds4

About 4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one

4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one (PubChem CID 133303020) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one
PubChem CID133303020
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one
SMILESCC(C)C(Nc1cnn(C)c(=O)c1Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20BrN3O3/c1-10(2)16(20-12-9-19-21(3)17(22)15(12)18)11-4-5-13-14(8-11)24-7-6-23-13/h4-5,8-10,16,20H,6-7H2,1-3H3
InChIKeyKANFCRLAZRXDNS-UHFFFAOYSA-N
XLogP3.12
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one with MolForge

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine
CID 133370716
4-bromo-2-methyl-5-(1-thiophen-3-ylethylamino)pyridazin-3-one
CID 114437422
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 18149183
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 41260522
4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one
CID 115658848
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(trifluoromethyl)pyridazin-3-amine
CID 133431836
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 79569729
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 94553818
methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridine-3-carboxylate
CID 133431834
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-methylpyrazine-2-carboxamide
CID 27676248
5-[1-(4-bromophenyl)ethylamino]-4-chloro-2-methylpyridazin-3-one
CID 115577699

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one (CID 133303020) is 4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one is CC(C)C(Nc1cnn(C)c(=O)c1Br)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one?
The InChIKey is KANFCRLAZRXDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-10(2)16(20-12-9-19-21(3)17(22)15(12)18)11-4-5-13-14(8-11)24-7-6-23-13/h4-5,8-10,16,20H,6-7H2,1-3H3.
What are the key properties of 4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one?
4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one has a molecular weight of 394.27 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133303020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).