[4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol

C22H25ClF2N6O4S — CID 166101911

About [4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol

[4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol (PubChem CID 166101911) has the molecular formula C22H25ClF2N6O4S and a molecular weight of 543.00 g/mol. Its IUPAC name is [4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol.

Molecular Properties

• Compound Name: [4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol
• PubChem CID: 166101911
• Molecular Formula: C22H25ClF2N6O4S
• Molecular Weight: 543.00 g/mol
• Exact Mass: 542.13
• IUPAC Name: [4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol
• SMILES: Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCS(=O)(=O)CC2CO)n1
• InChI: InChI=1S/C22H25ClF2N6O4S/c23-19-10-17(27-22(26)28-19)20-15(11-31(29-20)21(24)25)9-14-3-1-2-4-18(14)35-7-5-30-6-8-36(33,34)13-16(30)12-32/h1-4,10-11,16,21,32H,5-9,12-13H2,(H2,26,27,28)
• InChIKey: SEUULYUTBGPSGJ-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 136.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.00
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol?

The IUPAC name of [4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol (CID 166101911) is [4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol.

What is the SMILES notation for [4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol?

The canonical SMILES for [4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCS(=O)(=O)CC2CO)n1.

What is the InChIKey of [4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol?

The InChIKey is SEUULYUTBGPSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N6O4S/c23-19-10-17(27-22(26)28-19)20-15(11-31(29-20)21(24)25)9-14-3-1-2-4-18(14)35-7-5-30-6-8-36(33,34)13-16(30)12-32/h1-4,10-11,16,21,32H,5-9,12-13H2,(H2,26,27,28).

What are the key properties of [4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol?

[4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol has a molecular weight of 543.00 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]methanol is sourced from PubChem (CID 166101911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).