4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine

C25H22N6S — CID 19150075

About 4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine

4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine (PubChem CID 19150075) has the molecular formula C25H22N6S and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine.

Molecular Properties

• Compound Name: 4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
• PubChem CID: 19150075
• Molecular Formula: C25H22N6S
• Molecular Weight: 438.56 g/mol
• Exact Mass: 438.16
• IUPAC Name: 4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
• SMILES: Cc1ccc2nc(Nc3ncnc(NC(c4ccccc4)c4ccccc4)c3N)sc2c1
• InChI: InChI=1S/C25H22N6S/c1-16-12-13-19-20(14-16)32-25(29-19)31-24-21(26)23(27-15-28-24)30-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,22H,26H2,1H3,(H2,27,28,29,30,31)
• InChIKey: YHNZRUYDKNPSQX-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 88.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine (CID 19150075) is 4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine.

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

The canonical SMILES for 4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine is Cc1ccc2nc(Nc3ncnc(NC(c4ccccc4)c4ccccc4)c3N)sc2c1.

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

The InChIKey is YHNZRUYDKNPSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6S/c1-16-12-13-19-20(14-16)32-25(29-19)31-24-21(26)23(27-15-28-24)30-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,22H,26H2,1H3,(H2,27,28,29,30,31).

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

4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine has a molecular weight of 438.56 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19150075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).