4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one

C14H23BrN4O — CID 114445723

IUPAC4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
SMILESCC(C)C(CN)Nc1c(Br)cnn(CC2CCC2)c1=O
InChIInChI=1S/C14H23BrN4O/c1-9(2)12(6-16)18-13-11(15)7-17-19(14(13)20)8-10-4-3-5-10/h7,9-10,12,18H,3-6,8,16H2,1-2H3
InChIKeyZMHYJZLQOHAJPB-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.20
Rot. Bonds6

About 4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one

4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one (PubChem CID 114445723) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
PubChem CID114445723
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
SMILESCC(C)C(CN)Nc1c(Br)cnn(CC2CCC2)c1=O
InChIInChI=1S/C14H23BrN4O/c1-9(2)12(6-16)18-13-11(15)7-17-19(14(13)20)8-10-4-3-5-10/h7,9-10,12,18H,3-6,8,16H2,1-2H3
InChIKeyZMHYJZLQOHAJPB-UHFFFAOYSA-N
XLogP2.20
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one with MolForge

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Related Compounds

4-[(1-amino-4-methylpentan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
CID 114445272
4-(1-aminohexan-2-ylamino)-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
CID 114446567
5-bromo-2-(cyclobutylmethyl)-4-(3-methylpentan-2-ylamino)pyridazin-3-one
CID 114435317
5-bromo-2-(cyclobutylmethyl)-4-(3-ethylpentan-2-ylamino)pyridazin-3-one
CID 114438171
5-bromo-2-(cyclobutylmethyl)-4-(hexan-2-ylamino)pyridazin-3-one
CID 114436910
5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one
CID 114435361
5-bromo-2-(cyclobutylmethyl)-4-(4-methoxybutan-2-ylamino)pyridazin-3-one
CID 114438942
5-bromo-2-(cyclobutylmethyl)-4-[[2-methyl-3-(methylamino)propyl]amino]pyridazin-3-one
CID 114446713
5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 114442472
4-[(4-aminocyclohexyl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
CID 114446215
5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one
CID 114442063
5-bromo-2-(cyclobutylmethyl)-4-(cyclopent-3-en-1-ylamino)pyridazin-3-one
CID 114442191

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one?
The IUPAC name of 4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one (CID 114445723) is 4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one.
What is the SMILES notation for 4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one?
The canonical SMILES for 4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one is CC(C)C(CN)Nc1c(Br)cnn(CC2CCC2)c1=O.
What is the InChIKey of 4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one?
The InChIKey is ZMHYJZLQOHAJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c1-9(2)12(6-16)18-13-11(15)7-17-19(14(13)20)8-10-4-3-5-10/h7,9-10,12,18H,3-6,8,16H2,1-2H3.
What are the key properties of 4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one?
4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one has a molecular weight of 343.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one is sourced from PubChem (CID 114445723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).