4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one

C12H20BrN3O2 — CID 95624933

IUPAC4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one
SMILESCC(C)COC[C@H](C)Nc1cnn(C)c(=O)c1Br
InChIInChI=1S/C12H20BrN3O2/c1-8(2)6-18-7-9(3)15-10-5-14-16(4)12(17)11(10)13/h5,8-9,15H,6-7H2,1-4H3/t9-/m0/s1
InChIKeyRNNFCSQJBPBCIQ-VIFPVBQESA-N
MW318.22 g/mol
LogP2.02
Rot. Bonds6

About 4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one

4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one (PubChem CID 95624933) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one
PubChem CID95624933
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one
SMILESCC(C)COC[C@H](C)Nc1cnn(C)c(=O)c1Br
InChIInChI=1S/C12H20BrN3O2/c1-8(2)6-18-7-9(3)15-10-5-14-16(4)12(17)11(10)13/h5,8-9,15H,6-7H2,1-4H3/t9-/m0/s1
InChIKeyRNNFCSQJBPBCIQ-VIFPVBQESA-N
XLogP2.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-(butan-2-ylamino)-2-methylpyridazin-3-one
CID 115623899
4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one
CID 115658848
4-bromo-5-(hexan-2-ylamino)-2-methylpyridazin-3-one
CID 114436919
4-bromo-2-methyl-5-(2-methylpentan-3-ylamino)pyridazin-3-one
CID 115624134
methyl 2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-4-methylpentanoate
CID 115624202
4-bromo-2-methyl-5-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]pyridazin-3-one
CID 56789091
2-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-3-methylbutanoic acid
CID 169493711
ethyl (2R)-3-[(2S)-2-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]propoxy]-2-hydroxypropanoate
CID 171587532
4-bromo-5-(1-methoxypropan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114432108
4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 115764304
4-bromo-5-[1-(4-ethylphenyl)ethylamino]-2-methylpyridazin-3-one
CID 115623969
4-bromo-5-hydrazinyl-2-methylpyridazin-3-one
CID 114443868

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one (CID 95624933) is 4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one is CC(C)COC[C@H](C)Nc1cnn(C)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one?
The InChIKey is RNNFCSQJBPBCIQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-8(2)6-18-7-9(3)15-10-5-14-16(4)12(17)11(10)13/h5,8-9,15H,6-7H2,1-4H3/t9-/m0/s1.
What are the key properties of 4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one?
4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one has a molecular weight of 318.22 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one is sourced from PubChem (CID 95624933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).