4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one

C13H23BrN4O — CID 114431621

IUPAC4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one
SMILESCCC(CC)Nc1cnn(CCN(C)C)c(=O)c1Br
InChIInChI=1S/C13H23BrN4O/c1-5-10(6-2)16-11-9-15-18(8-7-17(3)4)13(19)12(11)14/h9-10,16H,5-8H2,1-4H3
InChIKeyFRRLNQUACKDMNK-UHFFFAOYSA-N
MW331.26 g/mol
LogP2.17
Rot. Bonds7

About 4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one

4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one (PubChem CID 114431621) has the molecular formula C13H23BrN4O and a molecular weight of 331.26 g/mol. Its IUPAC name is 4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one
PubChem CID114431621
Molecular FormulaC13H23BrN4O
Molecular Weight331.26 g/mol
Exact Mass330.11
IUPAC Name4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one
SMILESCCC(CC)Nc1cnn(CCN(C)C)c(=O)c1Br
InChIInChI=1S/C13H23BrN4O/c1-5-10(6-2)16-11-9-15-18(8-7-17(3)4)13(19)12(11)14/h9-10,16H,5-8H2,1-4H3
InChIKeyFRRLNQUACKDMNK-UHFFFAOYSA-N
XLogP2.17
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one
CID 114441339
4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866240
5-[3-(aminomethyl)pentan-3-ylamino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114445301
2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433019
methyl 2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]acetate
CID 114432337
5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114444754
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114446884
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114439437
5-[(3-aminocyclobutyl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114443949
4-bromo-5-(2-cyclopropylethylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114439471
2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-2-methylpropanamide
CID 114434932
4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one
CID 106231161

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one (CID 114431621) is 4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one is CCC(CC)Nc1cnn(CCN(C)C)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one?
The InChIKey is FRRLNQUACKDMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O/c1-5-10(6-2)16-11-9-15-18(8-7-17(3)4)13(19)12(11)14/h9-10,16H,5-8H2,1-4H3.
What are the key properties of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one?
4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one has a molecular weight of 331.26 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one is sourced from PubChem (CID 114431621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).