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

C20H20N6S — CID 22544353

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

6-N-(4-ethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine (PubChem CID 22544353) has the molecular formula C20H20N6S and a molecular weight of 376.49 g/mol. Its IUPAC name is 6-N-(4-ethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine.

Molecular Properties

• Compound Name: 6-N-(4-ethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
• PubChem CID: 22544353
• Molecular Formula: C20H20N6S
• Molecular Weight: 376.49 g/mol
• Exact Mass: 376.15
• IUPAC Name: 6-N-(4-ethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
• SMILES: CCc1ccc(Nc2ncnc(Nc3nc4c(C)cccc4s3)c2N)cc1
• InChI: InChI=1S/C20H20N6S/c1-3-13-7-9-14(10-8-13)24-18-16(21)19(23-11-22-18)26-20-25-17-12(2)5-4-6-15(17)27-20/h4-11H,3,21H2,1-2H3,(H2,22,23,24,25,26)
• InChIKey: KEGOYLWJLVSPHA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 88.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.49
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-N-(4-ethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine (CID 22544353) is 6-N-(4-ethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine.

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

The canonical SMILES for 6-N-(4-ethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine is CCc1ccc(Nc2ncnc(Nc3nc4c(C)cccc4s3)c2N)cc1.

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

The InChIKey is KEGOYLWJLVSPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6S/c1-3-13-7-9-14(10-8-13)24-18-16(21)19(23-11-22-18)26-20-25-17-12(2)5-4-6-15(17)27-20/h4-11H,3,21H2,1-2H3,(H2,22,23,24,25,26).

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

6-N-(4-ethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine has a molecular weight of 376.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-ethylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22544353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).