2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile

C24H19FN6O4 — CID 129226138

About 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile

2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile (PubChem CID 129226138) has the molecular formula C24H19FN6O4 and a molecular weight of 474.45 g/mol. Its IUPAC name is 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile.

Molecular Properties

• Compound Name: 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile
• PubChem CID: 129226138
• Molecular Formula: C24H19FN6O4
• Molecular Weight: 474.45 g/mol
• Exact Mass: 474.15
• IUPAC Name: 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile
• SMILES: COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(OCC#N)c(-c2cn3c4c(cccc24)CCC3)n1
• InChI: InChI=1S/C24H19FN6O4/c1-34-20-10-17(25)19(31(32)33)11-18(20)28-24-27-12-21(35-9-7-26)22(29-24)16-13-30-8-3-5-14-4-2-6-15(16)23(14)30/h2,4,6,10-13H,3,5,8-9H2,1H3,(H,27,28,29)
• InChIKey: VYFTXVIKFCOHKE-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 128.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.45
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile?

The IUPAC name of 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile (CID 129226138) is 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile.

What is the SMILES notation for 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile?

The canonical SMILES for 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile is COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(OCC#N)c(-c2cn3c4c(cccc24)CCC3)n1.

What is the InChIKey of 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile?

The InChIKey is VYFTXVIKFCOHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O4/c1-34-20-10-17(25)19(31(32)33)11-18(20)28-24-27-12-21(35-9-7-26)22(29-24)16-13-30-8-3-5-14-4-2-6-15(16)23(14)30/h2,4,6,10-13H,3,5,8-9H2,1H3,(H,27,28,29).

What are the key properties of 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile?

2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile has a molecular weight of 474.45 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile is sourced from PubChem (CID 129226138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).