2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide

C22H30BrN5O2 — CID 59574664

IUPAC2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cn1ncc(NC2CCCCCCCCC2)c(Br)c1=O)NCc1ccncc1
InChIInChI=1S/C22H30BrN5O2/c23-21-19(27-18-8-6-4-2-1-3-5-7-9-18)15-26-28(22(21)30)16-20(29)25-14-17-10-12-24-13-11-17/h10-13,15,18,27H,1-9,14,16H2,(H,25,29)
InChIKeyPAEPMLHZJMMXPJ-UHFFFAOYSA-N
MW476.42 g/mol
LogP4.02
Rot. Bonds6

About 2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 59574664) has the molecular formula C22H30BrN5O2 and a molecular weight of 476.42 g/mol. Its IUPAC name is 2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID59574664
Molecular FormulaC22H30BrN5O2
Molecular Weight476.42 g/mol
Exact Mass475.16
IUPAC Name2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cn1ncc(NC2CCCCCCCCC2)c(Br)c1=O)NCc1ccncc1
InChIInChI=1S/C22H30BrN5O2/c23-21-19(27-18-8-6-4-2-1-3-5-7-9-18)15-26-28(22(21)30)16-20(29)25-14-17-10-12-24-13-11-17/h10-13,15,18,27H,1-9,14,16H2,(H,25,29)
InChIKeyPAEPMLHZJMMXPJ-UHFFFAOYSA-N
XLogP4.02
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-bicyclo[2.2.1]heptanylamino)-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 70830950
2-[5-bromo-6-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 70830888
2-(4,5-dibromo-6-oxopyridazin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 59574387
2-[5-bromo-4-[(1-hydroxy-2-adamantyl)amino]-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 59574270
2-[5-bromo-6-oxo-4-(2,4,4-trimethylpentan-2-ylamino)pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 59574376
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
2-[4-[2-(1-adamantyl)ethoxy]-5-bromo-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 59574243
4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431183
4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432918
2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 59574488
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide
CID 70830878
methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114434910

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 59574664) is 2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide is O=C(Cn1ncc(NC2CCCCCCCCC2)c(Br)c1=O)NCc1ccncc1.
What is the InChIKey of 2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is PAEPMLHZJMMXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN5O2/c23-21-19(27-18-8-6-4-2-1-3-5-7-9-18)15-26-28(22(21)30)16-20(29)25-14-17-10-12-24-13-11-17/h10-13,15,18,27H,1-9,14,16H2,(H,25,29).
What are the key properties of 2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 476.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(cyclodecylamino)-6-oxopyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 59574664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).