2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea

C9H14BrN5O2 — CID 114441212

IUPAC2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea
SMILESCCn1ncc(NCCNC(N)=O)c(Br)c1=O
InChIInChI=1S/C9H14BrN5O2/c1-2-15-8(16)7(10)6(5-14-15)12-3-4-13-9(11)17/h5,12H,2-4H2,1H3,(H3,11,13,17)
InChIKeyLHTKDBCDLHJYNI-UHFFFAOYSA-N
MW304.15 g/mol
LogP0.11
Rot. Bonds5

About 2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea

2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea (PubChem CID 114441212) has the molecular formula C9H14BrN5O2 and a molecular weight of 304.15 g/mol. Its IUPAC name is 2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea
PubChem CID114441212
Molecular FormulaC9H14BrN5O2
Molecular Weight304.15 g/mol
Exact Mass303.03
IUPAC Name2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea
SMILESCCn1ncc(NCCNC(N)=O)c(Br)c1=O
InChIInChI=1S/C9H14BrN5O2/c1-2-15-8(16)7(10)6(5-14-15)12-3-4-13-9(11)17/h5,12H,2-4H2,1H3,(H3,11,13,17)
InChIKeyLHTKDBCDLHJYNI-UHFFFAOYSA-N
XLogP0.11
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 50.11
H-Bond Donors ≤ 53
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-ethyl-5-[2-(ethylamino)ethylamino]pyridazin-3-one
CID 114444572
ethyl 3-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]propanoate
CID 114436700
4-bromo-5-[3-(dimethylamino)propylamino]-2-ethylpyridazin-3-one
CID 114432587
4-bromo-2-ethyl-5-(3-ethylsulfanylpropylamino)pyridazin-3-one
CID 114248240
4-bromo-2-ethyl-5-(3-methylsulfinylpropylamino)pyridazin-3-one
CID 114442599
4-bromo-2-ethyl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325882
3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea
CID 114441187
N-[2-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]ethyl]cyclopropanecarboxamide
CID 114442437
4-bromo-2-ethyl-5-(2,2,3-trimethylbutylamino)pyridazin-3-one
CID 114100754
tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
CID 104933135
4-bromo-5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-ethylpyridazin-3-one
CID 114436162
4-bromo-2-ethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913854

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea?
The IUPAC name of 2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea (CID 114441212) is 2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea.
What is the SMILES notation for 2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea?
The canonical SMILES for 2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea is CCn1ncc(NCCNC(N)=O)c(Br)c1=O.
What is the InChIKey of 2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea?
The InChIKey is LHTKDBCDLHJYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN5O2/c1-2-15-8(16)7(10)6(5-14-15)12-3-4-13-9(11)17/h5,12H,2-4H2,1H3,(H3,11,13,17).
What are the key properties of 2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea?
2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea has a molecular weight of 304.15 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]ethylurea is sourced from PubChem (CID 114441212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).