6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine

C24H27N5OS — CID 123963190

About 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 123963190) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine
• PubChem CID: 123963190
• Molecular Formula: C24H27N5OS
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.19
• IUPAC Name: 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine
• SMILES: Cc1nc(NC(C)c2cccc(OCCN(C)C)c2)cc(-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C24H27N5OS/c1-16(18-6-5-7-20(12-18)30-11-10-29(3)4)26-24-14-22(27-17(2)28-24)19-8-9-21-23(13-19)31-15-25-21/h5-9,12-16H,10-11H2,1-4H3,(H,26,27,28)
• InChIKey: SURZSIASYREFNM-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine?

The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 123963190) is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine.

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

The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCCN(C)C)c2)cc(-c2ccc3ncsc3c2)n1.

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

The InChIKey is SURZSIASYREFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-16(18-6-5-7-20(12-18)30-11-10-29(3)4)26-24-14-22(27-17(2)28-24)19-8-9-21-23(13-19)31-15-25-21/h5-9,12-16H,10-11H2,1-4H3,(H,26,27,28).

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

6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 433.58 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 123963190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).