6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine

C22H19N7S — CID 70977623

About 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977623) has the molecular formula C22H19N7S and a molecular weight of 413.51 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine
• PubChem CID: 70977623
• Molecular Formula: C22H19N7S
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.14
• IUPAC Name: 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine
• SMILES: Cc1nc(NC(C)c2cccc(-n3ccnn3)c2)cc(-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C22H19N7S/c1-14(16-4-3-5-18(10-16)29-9-8-24-28-29)25-22-12-20(26-15(2)27-22)17-6-7-19-21(11-17)30-13-23-19/h3-14H,1-2H3,(H,25,26,27)
• InChIKey: JJSJAVWXIDKRHU-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine (CID 70977623) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine.

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

The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-n3ccnn3)c2)cc(-c2ccc3ncsc3c2)n1.

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

The InChIKey is JJSJAVWXIDKRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7S/c1-14(16-4-3-5-18(10-16)29-9-8-24-28-29)25-22-12-20(26-15(2)27-22)17-6-7-19-21(11-17)30-13-23-19/h3-14H,1-2H3,(H,25,26,27).

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 413.51 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).