4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one

C14H23BrN4O2 — CID 114504770

IUPAC4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NC2CCN(C)CC2C)c(Br)c1=O
InChIInChI=1S/C14H23BrN4O2/c1-10-9-18(2)5-4-11(10)17-12-8-16-19(6-7-21-3)14(20)13(12)15/h8,10-11,17H,4-7,9H2,1-3H3
InChIKeyKSHPTFKMQJUKMA-UHFFFAOYSA-N
MW359.27 g/mol
LogP1.40
Rot. Bonds5

About 4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one

4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 114504770) has the molecular formula C14H23BrN4O2 and a molecular weight of 359.27 g/mol. Its IUPAC name is 4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID114504770
Molecular FormulaC14H23BrN4O2
Molecular Weight359.27 g/mol
Exact Mass358.10
IUPAC Name4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NC2CCN(C)CC2C)c(Br)c1=O
InChIInChI=1S/C14H23BrN4O2/c1-10-9-18(2)5-4-11(10)17-12-8-16-19(6-7-21-3)14(20)13(12)15/h8,10-11,17H,4-7,9H2,1-3H3
InChIKeyKSHPTFKMQJUKMA-UHFFFAOYSA-N
XLogP1.40
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[(2,4-dimethylcyclohexyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114438394
4-bromo-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114436041
4-bromo-5-[(3,4-dimethylcyclohexyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439049
4-bromo-2-(2-methoxyethyl)-5-(oxan-4-ylamino)pyridazin-3-one
CID 114433735
4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114440168
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione
CID 114439586
4-chloro-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-ethylpyridazin-3-one
CID 114504703
4-bromo-2-(2-methoxyethyl)-5-[(5-oxopyrrolidin-3-yl)amino]pyridazin-3-one
CID 106191911
4-bromo-5-(2-cyclopropylpropylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114442181
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114445372
4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114444913
4-bromo-2-(cyclopropylmethyl)-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 114433149

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one (CID 114504770) is 4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one is COCCn1ncc(NC2CCN(C)CC2C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is KSHPTFKMQJUKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O2/c1-10-9-18(2)5-4-11(10)17-12-8-16-19(6-7-21-3)14(20)13(12)15/h8,10-11,17H,4-7,9H2,1-3H3.
What are the key properties of 4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 359.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 114504770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).