3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one

C26H27Cl2N7O2S — CID 155709818

About 3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one

3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 155709818) has the molecular formula C26H27Cl2N7O2S and a molecular weight of 572.52 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
• PubChem CID: 155709818
• Molecular Formula: C26H27Cl2N7O2S
• Molecular Weight: 572.52 g/mol
• Exact Mass: 571.13
• IUPAC Name: 3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
• SMILES: CN(C)CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)cc2)CC1
• InChI: InChI=1S/C26H27Cl2N7O2S/c1-32(2)15-22(36)34-12-10-33(11-13-34)18-8-6-17(7-9-18)30-26-29-14-19-24(31-26)38-16-35(25(19)37)23-20(27)4-3-5-21(23)28/h3-9,14H,10-13,15-16H2,1-2H3,(H,29,30,31)
• InChIKey: JHDZOINJDMPTCL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 84.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?

The IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 155709818) is 3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?

The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is CN(C)CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)cc2)CC1.

What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?

The InChIKey is JHDZOINJDMPTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O2S/c1-32(2)15-22(36)34-12-10-33(11-13-34)18-8-6-17(7-9-18)30-26-29-14-19-24(31-26)38-16-35(25(19)37)23-20(27)4-3-5-21(23)28/h3-9,14H,10-13,15-16H2,1-2H3,(H,29,30,31).

What are the key properties of 3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?

3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one has a molecular weight of 572.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-7-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 155709818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).