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

C27H29Cl2N7O3S2 — CID 138530604

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

3-(2,6-dichlorophenyl)-7-[4-piperazin-1-yl-3-(pyrrolidin-1-ylsulfonylmethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (PubChem CID 138530604) has the molecular formula C27H29Cl2N7O3S2 and a molecular weight of 634.62 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[4-piperazin-1-yl-3-(pyrrolidin-1-ylsulfonylmethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-7-[4-piperazin-1-yl-3-(pyrrolidin-1-ylsulfonylmethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
• PubChem CID: 138530604
• Molecular Formula: C27H29Cl2N7O3S2
• Molecular Weight: 634.62 g/mol
• Exact Mass: 633.12
• IUPAC Name: 3-(2,6-dichlorophenyl)-7-[4-piperazin-1-yl-3-(pyrrolidin-1-ylsulfonylmethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
• SMILES: O=C1c2cnc(Nc3ccc(N4CCNCC4)c(CS(=O)(=O)N4CCCC4)c3)nc2SCN1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H29Cl2N7O3S2/c28-21-4-3-5-22(29)24(21)36-17-40-25-20(26(36)37)15-31-27(33-25)32-19-6-7-23(34-12-8-30-9-13-34)18(14-19)16-41(38,39)35-10-1-2-11-35/h3-7,14-15,30H,1-2,8-13,16-17H2,(H,31,32,33)
• InChIKey: DQPMMYPPRMXJIC-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.62
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-piperazin-1-yl-3-(pyrrolidin-1-ylsulfonylmethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one?

The IUPAC name of 3-(2,6-dichlorophenyl)-7-[4-piperazin-1-yl-3-(pyrrolidin-1-ylsulfonylmethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one (CID 138530604) is 3-(2,6-dichlorophenyl)-7-[4-piperazin-1-yl-3-(pyrrolidin-1-ylsulfonylmethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one.

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

The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[4-piperazin-1-yl-3-(pyrrolidin-1-ylsulfonylmethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is O=C1c2cnc(Nc3ccc(N4CCNCC4)c(CS(=O)(=O)N4CCCC4)c3)nc2SCN1c1c(Cl)cccc1Cl.

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

The InChIKey is DQPMMYPPRMXJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N7O3S2/c28-21-4-3-5-22(29)24(21)36-17-40-25-20(26(36)37)15-31-27(33-25)32-19-6-7-23(34-12-8-30-9-13-34)18(14-19)16-41(38,39)35-10-1-2-11-35/h3-7,14-15,30H,1-2,8-13,16-17H2,(H,31,32,33).

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

3-(2,6-dichlorophenyl)-7-[4-piperazin-1-yl-3-(pyrrolidin-1-ylsulfonylmethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one has a molecular weight of 634.62 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-7-[4-piperazin-1-yl-3-(pyrrolidin-1-ylsulfonylmethyl)anilino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one is sourced from PubChem (CID 138530604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).