2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C19H27N7OS — CID 126915434

About 2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126915434) has the molecular formula C19H27N7OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
• PubChem CID: 126915434
• Molecular Formula: C19H27N7OS
• Molecular Weight: 401.54 g/mol
• Exact Mass: 401.20
• IUPAC Name: 2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
• SMILES: CN(C)c1nccc(N2CCN(CCn3nc4c(cc3=O)CSCC4)CC2)n1
• InChI: InChI=1S/C19H27N7OS/c1-23(2)19-20-5-3-17(21-19)25-9-6-24(7-10-25)8-11-26-18(27)13-15-14-28-12-4-16(15)22-26/h3,5,13H,4,6-12,14H2,1-2H3
• InChIKey: HAYDSAIYPIXRPB-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 70.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.54
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The IUPAC name of 2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126915434) is 2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

What is the SMILES notation for 2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The canonical SMILES for 2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is CN(C)c1nccc(N2CCN(CCn3nc4c(cc3=O)CSCC4)CC2)n1.

What is the InChIKey of 2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

The InChIKey is HAYDSAIYPIXRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7OS/c1-23(2)19-20-5-3-17(21-19)25-9-6-24(7-10-25)8-11-26-18(27)13-15-14-28-12-4-16(15)22-26/h3,5,13H,4,6-12,14H2,1-2H3.

What are the key properties of 2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?

2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 401.54 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126915434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).