4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one

C13H23BrN4O3 — CID 107866240

IUPAC4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
SMILESCCC(CO)(CO)Nc1cnn(CCN(C)C)c(=O)c1Br
InChIInChI=1S/C13H23BrN4O3/c1-4-13(8-19,9-20)16-10-7-15-18(6-5-17(2)3)12(21)11(10)14/h7,16,19-20H,4-6,8-9H2,1-3H3
InChIKeyJPGVZKKJCSLSID-UHFFFAOYSA-N
MW363.26 g/mol
LogP0.11
Rot. Bonds8

About 4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one

4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one (PubChem CID 107866240) has the molecular formula C13H23BrN4O3 and a molecular weight of 363.26 g/mol. Its IUPAC name is 4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
PubChem CID107866240
Molecular FormulaC13H23BrN4O3
Molecular Weight363.26 g/mol
Exact Mass362.10
IUPAC Name4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
SMILESCCC(CO)(CO)Nc1cnn(CCN(C)C)c(=O)c1Br
InChIInChI=1S/C13H23BrN4O3/c1-4-13(8-19,9-20)16-10-7-15-18(6-5-17(2)3)12(21)11(10)14/h7,16,19-20H,4-6,8-9H2,1-3H3
InChIKeyJPGVZKKJCSLSID-UHFFFAOYSA-N
XLogP0.11
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(aminomethyl)pentan-3-ylamino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114445301
4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866032
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114437190
4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107866033
4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866283
2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-2-methylpropanamide
CID 114434932
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpyridazin-3-one
CID 115681121
2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433019
4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one
CID 114431621
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114446884
4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
CID 114438893
methyl 2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]acetate
CID 114432337

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one (CID 107866240) is 4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one is CCC(CO)(CO)Nc1cnn(CCN(C)C)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one?
The InChIKey is JPGVZKKJCSLSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O3/c1-4-13(8-19,9-20)16-10-7-15-18(6-5-17(2)3)12(21)11(10)14/h7,16,19-20H,4-6,8-9H2,1-3H3.
What are the key properties of 4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one?
4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one has a molecular weight of 363.26 g/mol, XLogP of 0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one is sourced from PubChem (CID 107866240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).