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

C22H24N6S — CID 22540078

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

6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine (PubChem CID 22540078) has the molecular formula C22H24N6S and a molecular weight of 404.54 g/mol. Its IUPAC name is 6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine.

Molecular Properties

• Compound Name: 6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
• PubChem CID: 22540078
• Molecular Formula: C22H24N6S
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.18
• IUPAC Name: 6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
• SMILES: CCCCc1ccc(Nc2ncnc(Nc3nc4c(C)cccc4s3)c2N)cc1
• InChI: InChI=1S/C22H24N6S/c1-3-4-7-15-9-11-16(12-10-15)26-20-18(23)21(25-13-24-20)28-22-27-19-14(2)6-5-8-17(19)29-22/h5-6,8-13H,3-4,7,23H2,1-2H3,(H2,24,25,26,27,28)
• InChIKey: KLWMJGRHYKZXNS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 88.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine (CID 22540078) is 6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine.

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

The canonical SMILES for 6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine is CCCCc1ccc(Nc2ncnc(Nc3nc4c(C)cccc4s3)c2N)cc1.

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

The InChIKey is KLWMJGRHYKZXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6S/c1-3-4-7-15-9-11-16(12-10-15)26-20-18(23)21(25-13-24-20)28-22-27-19-14(2)6-5-8-17(19)29-22/h5-6,8-13H,3-4,7,23H2,1-2H3,(H2,24,25,26,27,28).

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

6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine has a molecular weight of 404.54 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22540078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).