2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C25H24N6OS2 — CID 156597788

About 2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 156597788) has the molecular formula C25H24N6OS2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 156597788
• Molecular Formula: C25H24N6OS2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.15
• IUPAC Name: 2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCN(CC)c1nc(SCC(=O)Nc2nc3ccc(C)cc3s2)nc(-c2ccccc2)c1C#N
• InChI: InChI=1S/C25H24N6OS2/c1-4-31(5-2)23-18(14-26)22(17-9-7-6-8-10-17)29-24(30-23)33-15-21(32)28-25-27-19-12-11-16(3)13-20(19)34-25/h6-13H,4-5,15H2,1-3H3,(H,27,28,32)
• InChIKey: HOQNYZJFZZMGTB-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 94.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 156597788) is 2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is CCN(CC)c1nc(SCC(=O)Nc2nc3ccc(C)cc3s2)nc(-c2ccccc2)c1C#N.

What is the InChIKey of 2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is HOQNYZJFZZMGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS2/c1-4-31(5-2)23-18(14-26)22(17-9-7-6-8-10-17)29-24(30-23)33-15-21(32)28-25-27-19-12-11-16(3)13-20(19)34-25/h6-13H,4-5,15H2,1-3H3,(H,27,28,32).

What are the key properties of 2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 488.64 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyano-4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 156597788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).