4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

C26H19N5O2S — CID 71506051

About 4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71506051) has the molecular formula C26H19N5O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
• PubChem CID: 71506051
• Molecular Formula: C26H19N5O2S
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.13
• IUPAC Name: 4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
• SMILES: CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(Oc3ccccc3)nc2)NC(=O)N1
• InChI: InChI=1S/C26H19N5O2S/c1-16-23(25-30-21(15-34-25)18-9-7-17(13-27)8-10-18)24(31-26(32)29-16)19-11-12-22(28-14-19)33-20-5-3-2-4-6-20/h2-12,14-15,24H,1H3,(H2,29,31,32)
• InChIKey: JWSGPRCKLUTGLF-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?

The IUPAC name of 4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71506051) is 4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

What is the SMILES notation for 4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?

The canonical SMILES for 4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(Oc3ccccc3)nc2)NC(=O)N1.

What is the InChIKey of 4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?

The InChIKey is JWSGPRCKLUTGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2S/c1-16-23(25-30-21(15-34-25)18-9-7-17(13-27)8-10-18)24(31-26(32)29-16)19-11-12-22(28-14-19)33-20-5-3-2-4-6-20/h2-12,14-15,24H,1H3,(H2,29,31,32).

What are the key properties of 4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?

4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 465.54 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-methyl-2-oxo-4-(6-phenoxy-3-pyridinyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71506051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).