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

C14H23BrN4O — CID 114445476

IUPAC5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one
SMILESCC1CCC(CN)CN1c1cnn(C(C)C)c(=O)c1Br
InChIInChI=1S/C14H23BrN4O/c1-9(2)19-14(20)13(15)12(7-17-19)18-8-11(6-16)5-4-10(18)3/h7,9-11H,4-6,8,16H2,1-3H3
InChIKeyCPCDEBCNRVGXML-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.15
Rot. Bonds3

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

5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one (PubChem CID 114445476) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one
PubChem CID114445476
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one
SMILESCC1CCC(CN)CN1c1cnn(C(C)C)c(=O)c1Br
InChIInChI=1S/C14H23BrN4O/c1-9(2)19-14(20)13(15)12(7-17-19)18-8-11(6-16)5-4-10(18)3/h7,9-11H,4-6,8,16H2,1-3H3
InChIKeyCPCDEBCNRVGXML-UHFFFAOYSA-N
XLogP2.15
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 104977432
4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 114445508
5-amino-4-[5-(aminomethyl)-2-methylpiperidin-1-yl]-1H-pyrimidin-6-one
CID 136978294
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridazin-3-one
CID 114444493
3-[5-(aminomethyl)-2-methylpiperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 62927503
5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114446840
5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
CID 103442526
3-[5-(aminomethyl)-2-methylpiperidin-1-yl]-1-ethylpyrazin-2-one
CID 62927501
4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one
CID 114446623
4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114434924
(6-methyl-1-pyrimidin-4-ylpiperidin-3-yl)methanamine
CID 62586721
4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 114446257

Frequently Asked Questions

What is the IUPAC name of 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one (CID 114445476) is 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one is CC1CCC(CN)CN1c1cnn(C(C)C)c(=O)c1Br.
What is the InChIKey of 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one?
The InChIKey is CPCDEBCNRVGXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c1-9(2)19-14(20)13(15)12(7-17-19)18-8-11(6-16)5-4-10(18)3/h7,9-11H,4-6,8,16H2,1-3H3.
What are the key properties of 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one?
5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one has a molecular weight of 343.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114445476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).