3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile

C24H22F2N4O3 — CID 25029214

About 3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile

3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile (PubChem CID 25029214) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile
• PubChem CID: 25029214
• Molecular Formula: C24H22F2N4O3
• Molecular Weight: 452.46 g/mol
• Exact Mass: 452.17
• IUPAC Name: 3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile
• SMILES: Cc1cc(CCC#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(F)nc(F)c2)c1
• InChI: InChI=1S/C24H22F2N4O3/c1-13(2)20-21(22(31)17-8-14(3)7-15(9-17)5-4-6-27)30(24(33)29-23(20)32)12-16-10-18(25)28-19(26)11-16/h7-11,13H,4-5,12H2,1-3H3,(H,29,32,33)
• InChIKey: GOGWOBKIYKYJOT-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 108.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.46
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile?

The IUPAC name of 3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile (CID 25029214) is 3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile.

What is the SMILES notation for 3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile?

The canonical SMILES for 3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile is Cc1cc(CCC#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(F)nc(F)c2)c1.

What is the InChIKey of 3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile?

The InChIKey is GOGWOBKIYKYJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-13(2)20-21(22(31)17-8-14(3)7-15(9-17)5-4-6-27)30(24(33)29-23(20)32)12-16-10-18(25)28-19(26)11-16/h7-11,13H,4-5,12H2,1-3H3,(H,29,32,33).

What are the key properties of 3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile?

3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile has a molecular weight of 452.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[(2,6-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]propanenitrile is sourced from PubChem (CID 25029214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).