5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one

C16H26BrN3O — CID 114435361

IUPAC5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one
SMILESCCCCCC(C)Nc1c(Br)cnn(CC2CCC2)c1=O
InChIInChI=1S/C16H26BrN3O/c1-3-4-5-7-12(2)19-15-14(17)10-18-20(16(15)21)11-13-8-6-9-13/h10,12-13,19H,3-9,11H2,1-2H3
InChIKeyYFUMBNILMVNRLF-UHFFFAOYSA-N
MW356.31 g/mol
LogP4.19
Rot. Bonds8

About 5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one

5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one (PubChem CID 114435361) has the molecular formula C16H26BrN3O and a molecular weight of 356.31 g/mol. Its IUPAC name is 5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one
PubChem CID114435361
Molecular FormulaC16H26BrN3O
Molecular Weight356.31 g/mol
Exact Mass355.13
IUPAC Name5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one
SMILESCCCCCC(C)Nc1c(Br)cnn(CC2CCC2)c1=O
InChIInChI=1S/C16H26BrN3O/c1-3-4-5-7-12(2)19-15-14(17)10-18-20(16(15)21)11-13-8-6-9-13/h10,12-13,19H,3-9,11H2,1-2H3
InChIKeyYFUMBNILMVNRLF-UHFFFAOYSA-N
XLogP4.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(cyclobutylmethyl)-4-(hexan-2-ylamino)pyridazin-3-one
CID 114436910
5-chloro-2-(cyclobutylmethyl)-4-(hexan-2-ylamino)pyridazin-3-one
CID 114436917
5-bromo-2-(cyclobutylmethyl)-4-(4-methoxybutan-2-ylamino)pyridazin-3-one
CID 114438942
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
4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
CID 114445723
4-bromo-2-(cyclopropylmethyl)-5-(hexan-2-ylamino)pyridazin-3-one
CID 114436921
4-[(1-amino-4-methylpentan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
CID 114445272
5-bromo-2-(cyclobutylmethyl)-4-[[2-methyl-3-(methylamino)propyl]amino]pyridazin-3-one
CID 114446713
5-chloro-2-(cyclobutylmethyl)-4-(1-cyclopropylpropan-2-ylamino)pyridazin-3-one
CID 114438346
5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 114442472

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one?
The IUPAC name of 5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one (CID 114435361) is 5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one.
What is the SMILES notation for 5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one?
The canonical SMILES for 5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one is CCCCCC(C)Nc1c(Br)cnn(CC2CCC2)c1=O.
What is the InChIKey of 5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one?
The InChIKey is YFUMBNILMVNRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O/c1-3-4-5-7-12(2)19-15-14(17)10-18-20(16(15)21)11-13-8-6-9-13/h10,12-13,19H,3-9,11H2,1-2H3.
What are the key properties of 5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one?
5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one has a molecular weight of 356.31 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one is sourced from PubChem (CID 114435361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).