2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide

C12H19BrN4O4 — CID 114441570

IUPAC2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Nc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C12H19BrN4O4/c1-8(11(19)14-3-6-21-2)16-9-7-15-17(4-5-18)12(20)10(9)13/h7-8,16,18H,3-6H2,1-2H3,(H,14,19)
InChIKeyKYVKHTJPKOIXAO-UHFFFAOYSA-N
MW363.21 g/mol
LogP-0.44
Rot. Bonds8

About 2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide

2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide (PubChem CID 114441570) has the molecular formula C12H19BrN4O4 and a molecular weight of 363.21 g/mol. Its IUPAC name is 2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide
PubChem CID114441570
Molecular FormulaC12H19BrN4O4
Molecular Weight363.21 g/mol
Exact Mass362.06
IUPAC Name2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Nc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C12H19BrN4O4/c1-8(11(19)14-3-6-21-2)16-9-7-15-17(4-5-18)12(20)10(9)13/h7-8,16,18H,3-6H2,1-2H3,(H,14,19)
InChIKeyKYVKHTJPKOIXAO-UHFFFAOYSA-N
XLogP-0.44
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]-N-(2-methoxyethyl)propanamide
CID 114441571
2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylpropanamide
CID 114435402
2-[(5-bromo-1-ethyl-6-oxopyridazin-4-yl)amino]-N-ethylpropanamide
CID 114435614
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439982
4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one
CID 114986022
4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114443545
tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
CID 104933135
2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methylpropyl)acetamide
CID 114441419
methyl 2-[4-[(1-amino-1-oxopropan-2-yl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
CID 114433480
4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one
CID 106231161
methyl 2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]acetate
CID 114432347
4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 114442483

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide (CID 114441570) is 2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)Nc1cnn(CCO)c(=O)c1Br.
What is the InChIKey of 2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide?
The InChIKey is KYVKHTJPKOIXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O4/c1-8(11(19)14-3-6-21-2)16-9-7-15-17(4-5-18)12(20)10(9)13/h7-8,16,18H,3-6H2,1-2H3,(H,14,19).
What are the key properties of 2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide?
2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide has a molecular weight of 363.21 g/mol, XLogP of -0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 114441570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).