6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine

C26H22ClN5S — CID 123977281

About 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 123977281) has the molecular formula C26H22ClN5S and a molecular weight of 472.02 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
• PubChem CID: 123977281
• Molecular Formula: C26H22ClN5S
• Molecular Weight: 472.02 g/mol
• Exact Mass: 471.13
• IUPAC Name: 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
• SMILES: Cc1nc(NC(C)c2cccc(-c3cnc(Cl)c(C)c3)c2)cc(-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C26H22ClN5S/c1-15-9-21(13-28-26(15)27)19-6-4-5-18(10-19)16(2)30-25-12-23(31-17(3)32-25)20-7-8-22-24(11-20)33-14-29-22/h4-14,16H,1-3H3,(H,30,31,32)
• InChIKey: XNOBIPCDNGRSBM-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 63.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.02
LogP ≤ 5	7.26
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 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?

The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 123977281) is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?

The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3cnc(Cl)c(C)c3)c2)cc(-c2ccc3ncsc3c2)n1.

What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?

The InChIKey is XNOBIPCDNGRSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5S/c1-15-9-21(13-28-26(15)27)19-6-4-5-18(10-19)16(2)30-25-12-23(31-17(3)32-25)20-7-8-22-24(11-20)33-14-29-22/h4-14,16H,1-3H3,(H,30,31,32).

What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?

6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 472.02 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 123977281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).