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

C12H19BrN4O — CID 121472624

IUPAC4-bromo-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one
SMILESCN1CCCCC(Nc2cnn(C)c(=O)c2Br)C1
InChIInChI=1S/C12H19BrN4O/c1-16-6-4-3-5-9(8-16)15-10-7-14-17(2)12(18)11(10)13/h7,9,15H,3-6,8H2,1-2H3
InChIKeyBLRFIFBTQDDXDE-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.44
Rot. Bonds2

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

4-bromo-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one (PubChem CID 121472624) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one
PubChem CID121472624
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name4-bromo-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one
SMILESCN1CCCCC(Nc2cnn(C)c(=O)c2Br)C1
InChIInChI=1S/C12H19BrN4O/c1-16-6-4-3-5-9(8-16)15-10-7-14-17(2)12(18)11(10)13/h7,9,15H,3-6,8H2,1-2H3
InChIKeyBLRFIFBTQDDXDE-UHFFFAOYSA-N
XLogP1.44
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one (CID 121472624) is 4-bromo-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one is CN1CCCCC(Nc2cnn(C)c(=O)c2Br)C1.
What is the InChIKey of 4-bromo-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one?
The InChIKey is BLRFIFBTQDDXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-16-6-4-3-5-9(8-16)15-10-7-14-17(2)12(18)11(10)13/h7,9,15H,3-6,8H2,1-2H3.
What are the key properties of 4-bromo-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one?
4-bromo-2-methyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one has a molecular weight of 315.22 g/mol, XLogP of 1.44, 2 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-[(1-methylazepan-3-yl)amino]pyridazin-3-one is sourced from PubChem (CID 121472624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).