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

C20H13Cl2N5OS — CID 71506053

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

4-[2-[4-(2,6-dichloro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71506053) has the molecular formula C20H13Cl2N5OS and a molecular weight of 442.33 g/mol. Its IUPAC name is 4-[2-[4-(2,6-dichloro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-(2,6-dichloro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
• PubChem CID: 71506053
• Molecular Formula: C20H13Cl2N5OS
• Molecular Weight: 442.33 g/mol
• Exact Mass: 441.02
• IUPAC Name: 4-[2-[4-(2,6-dichloro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
• SMILES: CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(Cl)nc2Cl)NC(=O)N1
• InChI: InChI=1S/C20H13Cl2N5OS/c1-10-16(17(27-20(28)24-10)13-6-7-15(21)26-18(13)22)19-25-14(9-29-19)12-4-2-11(8-23)3-5-12/h2-7,9,17H,1H3,(H2,24,27,28)
• InChIKey: HPPQDEFKJGOLRO-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.33
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[4-(2,6-dichloro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71506053) is 4-[2-[4-(2,6-dichloro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

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

The canonical SMILES for 4-[2-[4-(2,6-dichloro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(Cl)nc2Cl)NC(=O)N1.

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

The InChIKey is HPPQDEFKJGOLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N5OS/c1-10-16(17(27-20(28)24-10)13-6-7-15(21)26-18(13)22)19-25-14(9-29-19)12-4-2-11(8-23)3-5-12/h2-7,9,17H,1H3,(H2,24,27,28).

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

4-[2-[4-(2,6-dichloro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 442.33 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(2,6-dichloro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71506053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).