2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C17H12Br2N6O4 — CID 167594113

About 2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167594113) has the molecular formula C17H12Br2N6O4 and a molecular weight of 529.16 g/mol. Its IUPAC name is 2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 167594113
• Molecular Formula: C17H12Br2N6O4
• Molecular Weight: 529.16 g/mol
• Exact Mass: 526.96
• IUPAC Name: 2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: [2H]c1c(Br)c(Oc2c[nH]c(=O)c(C(C)C([2H])([2H])[2H])n2)c(Br)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H12Br2N6O4/c1-7(2)13-16(27)21-6-12(22-13)29-14-9(18)3-8(4-10(14)19)25-17(28)23-15(26)11(5-20)24-25/h3-4,6-7H,1-2H3,(H,21,27)(H,23,26,28)/i1D3,3D,4D
• InChIKey: HRVZDDZJLZDTCJ-ILBBYBDQSA-N
• XLogP: 2.32
• TPSA: 146.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.16
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167594113) is 2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is [2H]c1c(Br)c(Oc2c[nH]c(=O)c(C(C)C([2H])([2H])[2H])n2)c(Br)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.

What is the InChIKey of 2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is HRVZDDZJLZDTCJ-ILBBYBDQSA-N. The full InChI is InChI=1S/C17H12Br2N6O4/c1-7(2)13-16(27)21-6-12(22-13)29-14-9(18)3-8(4-10(14)19)25-17(28)23-15(26)11(5-20)24-25/h3-4,6-7H,1-2H3,(H,21,27)(H,23,26,28)/i1D3,3D,4D.

What are the key properties of 2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 529.16 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dibromo-2,6-dideuterio-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyrazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167594113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).