3-(2-chloro-6-fluorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-(hydroxymethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one

C26H28ClFN6O2S — CID 138531544

About 3-(2-chloro-6-fluorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-(hydroxymethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one

3-(2-chloro-6-fluorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-(hydroxymethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 138531544) has the molecular formula C26H28ClFN6O2S and a molecular weight of 543.07 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-(hydroxymethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-(hydroxymethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
• PubChem CID: 138531544
• Molecular Formula: C26H28ClFN6O2S
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.17
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-(hydroxymethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
• SMILES: CN(C)C1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(F)cccc3Cl)C4=O)cc2CO)CC1
• InChI: InChI=1S/C26H28ClFN6O2S/c1-32(2)18-8-10-33(11-9-18)22-7-6-17(12-16(22)14-35)30-26-29-13-19-24(31-26)37-15-34(25(19)36)23-20(27)4-3-5-21(23)28/h3-7,12-13,18,35H,8-11,14-15H2,1-2H3,(H,29,30,31)
• InChIKey: YQTJLYMXZGTCLU-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
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-chloro-6-fluorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-(hydroxymethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?

The IUPAC name of 3-(2-chloro-6-fluorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-(hydroxymethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 138531544) is 3-(2-chloro-6-fluorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-(hydroxymethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

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

The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-(hydroxymethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is CN(C)C1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(F)cccc3Cl)C4=O)cc2CO)CC1.

What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-(hydroxymethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?

The InChIKey is YQTJLYMXZGTCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O2S/c1-32(2)18-8-10-33(11-9-18)22-7-6-17(12-16(22)14-35)30-26-29-13-19-24(31-26)37-15-34(25(19)36)23-20(27)4-3-5-21(23)28/h3-7,12-13,18,35H,8-11,14-15H2,1-2H3,(H,29,30,31).

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

3-(2-chloro-6-fluorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-(hydroxymethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one has a molecular weight of 543.07 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-(hydroxymethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 138531544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).