2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile

C25H20F3N7O2 — CID 176510486

About 2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile

2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile (PubChem CID 176510486) has the molecular formula C25H20F3N7O2 and a molecular weight of 507.48 g/mol. Its IUPAC name is 2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
• PubChem CID: 176510486
• Molecular Formula: C25H20F3N7O2
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.16
• IUPAC Name: 2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
• SMILES: Cn1cnc(Cn2c(=O)c(Cc3cc(F)c(F)c(F)c3)c(N3Cc4ccccc4C3)n(CC#N)c2=O)n1
• InChI: InChI=1S/C25H20F3N7O2/c1-32-14-30-21(31-32)13-35-24(36)18(8-15-9-19(26)22(28)20(27)10-15)23(34(7-6-29)25(35)37)33-11-16-4-2-3-5-17(16)12-33/h2-5,9-10,14H,7-8,11-13H2,1H3
• InChIKey: OYFHBSWRXDPRCL-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 101.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile (CID 176510486) is 2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

The canonical SMILES for 2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile is Cn1cnc(Cn2c(=O)c(Cc3cc(F)c(F)c(F)c3)c(N3Cc4ccccc4C3)n(CC#N)c2=O)n1.

What is the InChIKey of 2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

The InChIKey is OYFHBSWRXDPRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O2/c1-32-14-30-21(31-32)13-35-24(36)18(8-15-9-19(26)22(28)20(27)10-15)23(34(7-6-29)25(35)37)33-11-16-4-2-3-5-17(16)12-33/h2-5,9-10,14H,7-8,11-13H2,1H3.

What are the key properties of 2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile?

2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile has a molecular weight of 507.48 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).