4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one

C13H15BrN4O — CID 114440933

IUPAC4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one
SMILESCCc1cccnc1CNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C13H15BrN4O/c1-3-9-5-4-6-15-10(9)7-16-11-8-17-18(2)13(19)12(11)14/h4-6,8,16H,3,7H2,1-2H3
InChIKeyVPKXETHAWIUUBP-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.11
Rot. Bonds4

About 4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one

4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one (PubChem CID 114440933) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one
PubChem CID114440933
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one
SMILESCCc1cccnc1CNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C13H15BrN4O/c1-3-9-5-4-6-15-10(9)7-16-11-8-17-18(2)13(19)12(11)14/h4-6,8,16H,3,7H2,1-2H3
InChIKeyVPKXETHAWIUUBP-UHFFFAOYSA-N
XLogP2.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[[2-(ethoxymethyl)phenyl]methylamino]-2-methylpyridazin-3-one
CID 115624032
4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one
CID 113235061
4-bromo-2-butyl-5-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one
CID 114437871
4-bromo-2-methyl-5-(1H-pyrazol-5-ylmethylamino)pyridazin-3-one
CID 84583923
4-bromo-2-methyl-5-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]pyridazin-3-one
CID 133303007
4-bromo-2-methyl-5-[[3-(pyrazol-1-ylmethyl)phenyl]methylamino]pyridazin-3-one
CID 133303721
4-bromo-2-ethyl-5-[(2-ethylphenyl)methylamino]pyridazin-3-one
CID 114439016
4-bromo-2-methyl-5-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]pyridazin-3-one
CID 133303303
4-bromo-2-methyl-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 115624125
4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one
CID 114440266
4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-methylpyridazin-3-one
CID 113235057
4-chloro-5-[(2-ethylphenyl)methylamino]-2-methylpyridazin-3-one
CID 115644108

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one (CID 114440933) is 4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one is CCc1cccnc1CNc1cnn(C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one?
The InChIKey is VPKXETHAWIUUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-3-9-5-4-6-15-10(9)7-16-11-8-17-18(2)13(19)12(11)14/h4-6,8,16H,3,7H2,1-2H3.
What are the key properties of 4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one?
4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one has a molecular weight of 323.19 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 114440933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).