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

C26H19F3N6O2 — CID 176510516

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

2-[6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridazin-3-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile (PubChem CID 176510516) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-[6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridazin-3-yl)-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-(5-methylpyridazin-3-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
• PubChem CID: 176510516
• Molecular Formula: C26H19F3N6O2
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.15
• IUPAC Name: 2-[6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridazin-3-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
• SMILES: Cc1cnnc(-n2c(=O)c(Cc3cc(F)c(F)c(F)c3)c(N3Cc4ccccc4C3)n(CC#N)c2=O)c1
• InChI: InChI=1S/C26H19F3N6O2/c1-15-8-22(32-31-12-15)35-25(36)19(9-16-10-20(27)23(29)21(28)11-16)24(34(7-6-30)26(35)37)33-13-17-4-2-3-5-18(17)14-33/h2-5,8,10-12H,7,9,13-14H2,1H3
• InChIKey: IGPXWGNQIHNGLB-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 96.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(5-methylpyridazin-3-yl)-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-(5-methylpyridazin-3-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile (CID 176510516) is 2-[6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridazin-3-yl)-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-(5-methylpyridazin-3-yl)-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-(5-methylpyridazin-3-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile is Cc1cnnc(-n2c(=O)c(Cc3cc(F)c(F)c(F)c3)c(N3Cc4ccccc4C3)n(CC#N)c2=O)c1.

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

The InChIKey is IGPXWGNQIHNGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c1-15-8-22(32-31-12-15)35-25(36)19(9-16-10-20(27)23(29)21(28)11-16)24(34(7-6-30)26(35)37)33-13-17-4-2-3-5-18(17)14-33/h2-5,8,10-12H,7,9,13-14H2,1H3.

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

2-[6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridazin-3-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile has a molecular weight of 504.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-dihydroisoindol-2-yl)-3-(5-methylpyridazin-3-yl)-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).