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

C13H23BrN4O2 — CID 114441339

IUPAC4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one
SMILESCC(O)CC(C)Nc1cnn(CCN(C)C)c(=O)c1Br
InChIInChI=1S/C13H23BrN4O2/c1-9(7-10(2)19)16-11-8-15-18(6-5-17(3)4)13(20)12(11)14/h8-10,16,19H,5-7H2,1-4H3
InChIKeyDEQIOJRXHZXUPP-UHFFFAOYSA-N
MW347.26 g/mol
LogP1.14
Rot. Bonds7

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

4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one (PubChem CID 114441339) has the molecular formula C13H23BrN4O2 and a molecular weight of 347.26 g/mol. Its IUPAC name is 4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one
PubChem CID114441339
Molecular FormulaC13H23BrN4O2
Molecular Weight347.26 g/mol
Exact Mass346.10
IUPAC Name4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one
SMILESCC(O)CC(C)Nc1cnn(CCN(C)C)c(=O)c1Br
InChIInChI=1S/C13H23BrN4O2/c1-9(7-10(2)19)16-11-8-15-18(6-5-17(3)4)13(20)12(11)14/h8-10,16,19H,5-7H2,1-4H3
InChIKeyDEQIOJRXHZXUPP-UHFFFAOYSA-N
XLogP1.14
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one
CID 114431621
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-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114446884
4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866240
4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-hydroxybutan-2-ylamino)pyridazin-3-one
CID 114441261
2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-2-methylpropanamide
CID 114434932
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440975
4-chloro-2-[2-(dimethylamino)ethyl]-5-(pentan-2-ylamino)pyridazin-3-one
CID 114432002
5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114444754
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-enylpyridazin-3-one
CID 114440974
5-[(3-aminocyclobutyl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114443949

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one (CID 114441339) is 4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one is CC(O)CC(C)Nc1cnn(CCN(C)C)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one?
The InChIKey is DEQIOJRXHZXUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O2/c1-9(7-10(2)19)16-11-8-15-18(6-5-17(3)4)13(20)12(11)14/h8-10,16,19H,5-7H2,1-4H3.
What are the key properties of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one?
4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one has a molecular weight of 347.26 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(dimethylamino)ethyl]-5-(4-hydroxypentan-2-ylamino)pyridazin-3-one is sourced from PubChem (CID 114441339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).