N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide

C20H24BrN5O2S — CID 43965016

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide (PubChem CID 43965016) has the molecular formula C20H24BrN5O2S and a molecular weight of 478.42 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
• PubChem CID: 43965016
• Molecular Formula: C20H24BrN5O2S
• Molecular Weight: 478.42 g/mol
• Exact Mass: 477.08
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
• SMILES: Cc1ncn(CC(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)c(=O)c1C
• InChI: InChI=1S/C20H24BrN5O2S/c1-13-14(2)22-12-25(19(13)28)11-18(27)26(9-5-8-24(3)4)20-23-16-7-6-15(21)10-17(16)29-20/h6-7,10,12H,5,8-9,11H2,1-4H3
• InChIKey: VLDZTQXZHAJQRV-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 71.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.42
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide (CID 43965016) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide is Cc1ncn(CC(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)c(=O)c1C.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide?

The InChIKey is VLDZTQXZHAJQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O2S/c1-13-14(2)22-12-25(19(13)28)11-18(27)26(9-5-8-24(3)4)20-23-16-7-6-15(21)10-17(16)29-20/h6-7,10,12H,5,8-9,11H2,1-4H3.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide has a molecular weight of 478.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 43965016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).