4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile

C22H19FN5OS+ — CID 123196246

About 4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 123196246) has the molecular formula C22H19FN5OS+ and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile
• PubChem CID: 123196246
• Molecular Formula: C22H19FN5OS+
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.13
• IUPAC Name: 4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile
• SMILES: CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(F)nc2)NC(=O)[N+]1(C)C
• InChI: InChI=1S/C22H18FN5OS/c1-13-19(21-26-17(12-30-21)15-6-4-14(10-24)5-7-15)20(27-22(29)28(13,2)3)16-8-9-18(23)25-11-16/h4-9,11-12,20H,1-3H3/p+1
• InChIKey: PUJDYVUWJNDFGX-UHFFFAOYSA-O
• XLogP: 4.49
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile?

The IUPAC name of 4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 123196246) is 4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile.

What is the SMILES notation for 4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile?

The canonical SMILES for 4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(F)nc2)NC(=O)[N+]1(C)C.

What is the InChIKey of 4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile?

The InChIKey is PUJDYVUWJNDFGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18FN5OS/c1-13-19(21-26-17(12-30-21)15-6-4-14(10-24)5-7-15)20(27-22(29)28(13,2)3)16-8-9-18(23)25-11-16/h4-9,11-12,20H,1-3H3/p+1.

What are the key properties of 4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile?

4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 420.49 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-(6-fluoro-3-pyridinyl)-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 123196246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).