2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione

C₁₉H₁₉Cl₂N₅O₄ — CID 158719464

About 2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione (PubChem CID 158719464) has the molecular formula C₁₉H₁₉Cl₂N₅O₄ and a molecular weight of 452.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
• PubChem CID: 158719464
• Molecular Formula: C₁₉H₁₉Cl₂N₅O₄
• Molecular Weight: 452.30 g/mol
• Exact Mass: 451.08
• IUPAC Name: 2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
• SMILES: Cc1nn(-c2cc(Cl)c(Oc3cc([C@H](C)C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H19Cl2N5O4/c1-8(2)9(3)12-7-15(23-24-18(12)28)30-16-13(20)5-11(6-14(16)21)26-19(29)22-17(27)10(4)25-26/h5-9H,1-4H3,(H,24,28)(H,22,27,29)/t9-/m1/s1
• InChIKey: YALOTRODBREZIU-SECBINFHSA-N
• XLogP: 3.17
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.30
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?

The IUPAC name of 2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione (CID 158719464) is 2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione.

What is the SMILES notation for 2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?

The canonical SMILES for 2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione is Cc1nn(-c2cc(Cl)c(Oc3cc([C@H](C)C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?

The InChIKey is YALOTRODBREZIU-SECBINFHSA-N. The full InChI is InChI=1S/C19H19Cl2N5O4/c1-8(2)9(3)12-7-15(23-24-18(12)28)30-16-13(20)5-11(6-14(16)21)26-19(29)22-17(27)10(4)25-26/h5-9H,1-4H3,(H,24,28)(H,22,27,29)/t9-/m1/s1.

What are the key properties of 2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?

2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 452.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 158719464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158719464 — identifiers, structure, computed properties (public domain)

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