4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile

C24H20N6O2 — CID 91586758

About 4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 91586758) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 91586758
• Molecular Formula: C24H20N6O2
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.16
• IUPAC Name: 4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(-c2ccc(CN=O)o2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
• InChI: InChI=1S/C24H20N6O2/c1-15-11-18(21-8-7-20(32-21)14-27-31)12-16(2)23(15)29-22-9-10-26-24(30-22)28-19-5-3-17(13-25)4-6-19/h3-12H,14H2,1-2H3,(H2,26,28,29,30)
• InChIKey: GOQFJCNHBJRCEX-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 116.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile (CID 91586758) is 4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2ccc(CN=O)o2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.

What is the InChIKey of 4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is GOQFJCNHBJRCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2/c1-15-11-18(21-8-7-20(32-21)14-27-31)12-16(2)23(15)29-22-9-10-26-24(30-22)28-19-5-3-17(13-25)4-6-19/h3-12H,14H2,1-2H3,(H2,26,28,29,30).

What are the key properties of 4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile?

4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 424.46 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2,6-dimethyl-4-[5-(nitrosomethyl)furan-2-yl]anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 91586758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).