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

C23H22Cl2N6OS — CID 138521494

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

3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 138521494) has the molecular formula C23H22Cl2N6OS and a molecular weight of 501.44 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
• PubChem CID: 138521494
• Molecular Formula: C23H22Cl2N6OS
• Molecular Weight: 501.44 g/mol
• Exact Mass: 500.10
• IUPAC Name: 3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)cc2)CC1
• InChI: InChI=1S/C23H22Cl2N6OS/c1-29-9-11-30(12-10-29)16-7-5-15(6-8-16)27-23-26-13-17-21(28-23)33-14-31(22(17)32)20-18(24)3-2-4-19(20)25/h2-8,13H,9-12,14H2,1H3,(H,26,27,28)
• InChIKey: PKXVEDFFLJUDIY-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?

The IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 138521494) is 3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?

The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is CN1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)cc2)CC1.

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

The InChIKey is PKXVEDFFLJUDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6OS/c1-29-9-11-30(12-10-29)16-7-5-15(6-8-16)27-23-26-13-17-21(28-23)33-14-31(22(17)32)20-18(24)3-2-4-19(20)25/h2-8,13H,9-12,14H2,1H3,(H,26,27,28).

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

3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one has a molecular weight of 501.44 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 138521494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).