3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile

C25H18N6 — CID 59342319

About 3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile

3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 59342319) has the molecular formula C25H18N6 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile
• PubChem CID: 59342319
• Molecular Formula: C25H18N6
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.16
• IUPAC Name: 3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccnc(C(C)(C)c3nccc(-c4cccc(C#N)c4)n3)n2)c1
• InChI: InChI=1S/C25H18N6/c1-25(2,23-28-12-10-21(30-23)18-7-4-6-17(14-18)16-26)24-29-13-11-22(31-24)19-8-5-9-20(15-19)27-3/h4-15H,1-2H3
• InChIKey: OAZLPPSXBBNMBD-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 79.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile (CID 59342319) is 3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccnc(C(C)(C)c3nccc(-c4cccc(C#N)c4)n3)n2)c1.

What is the InChIKey of 3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile?

The InChIKey is OAZLPPSXBBNMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6/c1-25(2,23-28-12-10-21(30-23)18-7-4-6-17(14-18)16-26)24-29-13-11-22(31-24)19-8-5-9-20(15-19)27-3/h4-15H,1-2H3.

What are the key properties of 3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile?

3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile has a molecular weight of 402.46 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59342319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).