3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide

C27H23N5OS — CID 108792592

About 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide

3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide (PubChem CID 108792592) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
• PubChem CID: 108792592
• Molecular Formula: C27H23N5OS
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.16
• IUPAC Name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)c4cccc(Nc5nc(C)cc(C)n5)c4)cc3)sc2c1
• InChI: InChI=1S/C27H23N5OS/c1-16-7-12-23-24(13-16)34-26(32-23)19-8-10-21(11-9-19)30-25(33)20-5-4-6-22(15-20)31-27-28-17(2)14-18(3)29-27/h4-15H,1-3H3,(H,30,33)(H,28,29,31)
• InChIKey: QFLNZTYYGOAOAE-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?

The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide (CID 108792592) is 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide.

What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?

The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4cccc(Nc5nc(C)cc(C)n5)c4)cc3)sc2c1.

What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?

The InChIKey is QFLNZTYYGOAOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS/c1-16-7-12-23-24(13-16)34-26(32-23)19-8-10-21(11-9-19)30-25(33)20-5-4-6-22(15-20)31-27-28-17(2)14-18(3)29-27/h4-15H,1-3H3,(H,30,33)(H,28,29,31).

What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide?

3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide has a molecular weight of 465.58 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 108792592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).