4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile

C22H18N6 — CID 53373392

About 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile (PubChem CID 53373392) has the molecular formula C22H18N6 and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 53373392
• Molecular Formula: C22H18N6
• Molecular Weight: 376.49 g/mol
• Exact Mass: 376.22
• IUPAC Name: 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile
• SMILES: [2H]/C(C#N)=C(/[2H])c1cc(C([2H])([2H])[2H])c(Nc2nc(Nc3ccc(C#N)cc3)nc([2H])c2[2H])c(C([2H])([2H])[2H])c1
• InChI: InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+/i1D3,2D3,3D,4D,9D,11D
• InChIKey: YIBOMRUWOWDFLG-DCRCEUSZSA-N
• XLogP: 4.99
• TPSA: 97.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.49
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile (CID 53373392) is 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile is [2H]/C(C#N)=C(/[2H])c1cc(C([2H])([2H])[2H])c(Nc2nc(Nc3ccc(C#N)cc3)nc([2H])c2[2H])c(C([2H])([2H])[2H])c1.

What is the InChIKey of 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile?

The InChIKey is YIBOMRUWOWDFLG-DCRCEUSZSA-N. The full InChI is InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+/i1D3,2D3,3D,4D,9D,11D.

What are the key properties of 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile?

4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile has a molecular weight of 376.49 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(E)-2-cyano-1,2-dideuterioethenyl]-2,6-bis(trideuteriomethyl)anilino]-5,6-dideuteriopyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 53373392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).