4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine

C24H21N7S — CID 19150031

About 4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine

4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine (PubChem CID 19150031) has the molecular formula C24H21N7S and a molecular weight of 439.55 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine.

Molecular Properties

• Compound Name: 4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
• PubChem CID: 19150031
• Molecular Formula: C24H21N7S
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.16
• IUPAC Name: 4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
• SMILES: Cc1cccc2sc(Nc3ncnc(N(Cc4ccccc4)c4ccccn4)c3N)nc12
• InChI: InChI=1S/C24H21N7S/c1-16-8-7-11-18-21(16)29-24(32-18)30-22-20(25)23(28-15-27-22)31(19-12-5-6-13-26-19)14-17-9-3-2-4-10-17/h2-13,15H,14,25H2,1H3,(H,27,28,29,30)
• InChIKey: DYQIDTYZDQKSBQ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 92.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine?

The IUPAC name of 4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine (CID 19150031) is 4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine.

What is the SMILES notation for 4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine?

The canonical SMILES for 4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine is Cc1cccc2sc(Nc3ncnc(N(Cc4ccccc4)c4ccccn4)c3N)nc12.

What is the InChIKey of 4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine?

The InChIKey is DYQIDTYZDQKSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7S/c1-16-8-7-11-18-21(16)29-24(32-18)30-22-20(25)23(28-15-27-22)31(19-12-5-6-13-26-19)14-17-9-3-2-4-10-17/h2-13,15H,14,25H2,1H3,(H,27,28,29,30).

What are the key properties of 4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine?

4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine has a molecular weight of 439.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-benzyl-6-N-(4-methyl-1,3-benzothiazol-2-yl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 19150031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).