3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea

C13H22BrN5O2 — CID 114441187

IUPAC3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCCCCn1ncc(NCCNC(=O)N(C)C)c(Br)c1=O
InChIInChI=1S/C13H22BrN5O2/c1-4-5-8-19-12(20)11(14)10(9-17-19)15-6-7-16-13(21)18(2)3/h9,15H,4-8H2,1-3H3,(H,16,21)
InChIKeyXFUVDQYWYJXGQA-UHFFFAOYSA-N
MW360.26 g/mol
LogP1.49
Rot. Bonds7

About 3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 114441187) has the molecular formula C13H22BrN5O2 and a molecular weight of 360.26 g/mol. Its IUPAC name is 3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID114441187
Molecular FormulaC13H22BrN5O2
Molecular Weight360.26 g/mol
Exact Mass359.10
IUPAC Name3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea
SMILESCCCCn1ncc(NCCNC(=O)N(C)C)c(Br)c1=O
InChIInChI=1S/C13H22BrN5O2/c1-4-5-8-19-12(20)11(14)10(9-17-19)15-6-7-16-13(21)18(2)3/h9,15H,4-8H2,1-3H3,(H,16,21)
InChIKeyXFUVDQYWYJXGQA-UHFFFAOYSA-N
XLogP1.49
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-butyl-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443259
5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079
2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N-propylacetamide
CID 114433642
2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 106338803
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N,N-dimethylpropanamide
CID 114434105
2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-diethylacetamide
CID 114441459
4-bromo-2-butyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437624
4-bromo-2-butyl-5-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]pyridazin-3-one
CID 106149044
N-[2-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]ethyl]cyclopropanecarboxamide
CID 114442437
4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
CID 106430875
4-bromo-2-butyl-5-(3-cyclopropylpropylamino)pyridazin-3-one
CID 114443400
2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea
CID 114441212

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea (CID 114441187) is 3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea is CCCCn1ncc(NCCNC(=O)N(C)C)c(Br)c1=O.
What is the InChIKey of 3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is XFUVDQYWYJXGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN5O2/c1-4-5-8-19-12(20)11(14)10(9-17-19)15-6-7-16-13(21)18(2)3/h9,15H,4-8H2,1-3H3,(H,16,21).
What are the key properties of 3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 360.26 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 114441187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).