2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide

C9H13BrN4O2 — CID 106346090

IUPAC2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide
SMILESCC(C)C(Nc1cn[nH]c(=O)c1Br)C(N)=O
InChIInChI=1S/C9H13BrN4O2/c1-4(2)7(8(11)15)13-5-3-12-14-9(16)6(5)10/h3-4,7H,1-2H3,(H2,11,15)(H2,13,14,16)
InChIKeySYLISNWTWMLWFK-UHFFFAOYSA-N
MW289.13 g/mol
LogP0.45
Rot. Bonds4

About 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide

2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide (PubChem CID 106346090) has the molecular formula C9H13BrN4O2 and a molecular weight of 289.13 g/mol. Its IUPAC name is 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide
PubChem CID106346090
Molecular FormulaC9H13BrN4O2
Molecular Weight289.13 g/mol
Exact Mass288.02
IUPAC Name2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide
SMILESCC(C)C(Nc1cn[nH]c(=O)c1Br)C(N)=O
InChIInChI=1S/C9H13BrN4O2/c1-4(2)7(8(11)15)13-5-3-12-14-9(16)6(5)10/h3-4,7H,1-2H3,(H2,11,15)(H2,13,14,16)
InChIKeySYLISNWTWMLWFK-UHFFFAOYSA-N
XLogP0.45
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide?
The IUPAC name of 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide (CID 106346090) is 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide.
What is the SMILES notation for 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide?
The canonical SMILES for 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide is CC(C)C(Nc1cn[nH]c(=O)c1Br)C(N)=O.
What is the InChIKey of 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide?
The InChIKey is SYLISNWTWMLWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O2/c1-4(2)7(8(11)15)13-5-3-12-14-9(16)6(5)10/h3-4,7H,1-2H3,(H2,11,15)(H2,13,14,16).
What are the key properties of 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide?
2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide has a molecular weight of 289.13 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide is sourced from PubChem (CID 106346090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).