5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one

C12H19BrN4O — CID 103442526

IUPAC5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
SMILESCC1CCN(c2cnn(C)c(=O)c2Br)C(CN)C1
InChIInChI=1S/C12H19BrN4O/c1-8-3-4-17(9(5-8)6-14)10-7-15-16(2)12(18)11(10)13/h7-9H,3-6,14H2,1-2H3
InChIKeyCKHBMYJESJJMJG-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.11
Rot. Bonds2

About 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one

5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one (PubChem CID 103442526) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
PubChem CID103442526
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
SMILESCC1CCN(c2cnn(C)c(=O)c2Br)C(CN)C1
InChIInChI=1S/C12H19BrN4O/c1-8-3-4-17(9(5-8)6-14)10-7-15-16(2)12(18)11(10)13/h7-9H,3-6,14H2,1-2H3
InChIKeyCKHBMYJESJJMJG-UHFFFAOYSA-N
XLogP1.11
TPSA64.15 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 ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one?
The IUPAC name of 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one (CID 103442526) is 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one?
The canonical SMILES for 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one is CC1CCN(c2cnn(C)c(=O)c2Br)C(CN)C1.
What is the InChIKey of 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one?
The InChIKey is CKHBMYJESJJMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-8-3-4-17(9(5-8)6-14)10-7-15-16(2)12(18)11(10)13/h7-9H,3-6,14H2,1-2H3.
What are the key properties of 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one?
5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one has a molecular weight of 315.22 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one is sourced from PubChem (CID 103442526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).