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

C25H25Cl2FN6OS — CID 138521496

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

7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2-chloro-6-fluorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 138521496) has the molecular formula C25H25Cl2FN6OS and a molecular weight of 547.49 g/mol. Its IUPAC name is 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2-chloro-6-fluorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

• Compound Name: 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2-chloro-6-fluorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
• PubChem CID: 138521496
• Molecular Formula: C25H25Cl2FN6OS
• Molecular Weight: 547.49 g/mol
• Exact Mass: 546.12
• IUPAC Name: 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2-chloro-6-fluorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one
• SMILES: CN(C)C1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(F)cccc3Cl)C4=O)cc2Cl)CC1
• InChI: InChI=1S/C25H25Cl2FN6OS/c1-32(2)16-8-10-33(11-9-16)21-7-6-15(12-19(21)27)30-25-29-13-17-23(31-25)36-14-34(24(17)35)22-18(26)4-3-5-20(22)28/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,29,30,31)
• InChIKey: FIQWLNDOUQXDLD-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	5.91
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 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2-chloro-6-fluorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one?

The IUPAC name of 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2-chloro-6-fluorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 138521496) is 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2-chloro-6-fluorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

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

The canonical SMILES for 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2-chloro-6-fluorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one is CN(C)C1CCN(c2ccc(Nc3ncc4c(n3)SCN(c3c(F)cccc3Cl)C4=O)cc2Cl)CC1.

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

The InChIKey is FIQWLNDOUQXDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN6OS/c1-32(2)16-8-10-33(11-9-16)21-7-6-15(12-19(21)27)30-25-29-13-17-23(31-25)36-14-34(24(17)35)22-18(26)4-3-5-20(22)28/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,29,30,31).

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

7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2-chloro-6-fluorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one has a molecular weight of 547.49 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-chloro-4-[4-(dimethylamino)piperidin-1-yl]anilino]-3-(2-chloro-6-fluorophenyl)-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 138521496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).