tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium

C21H30F2N4O2S — CID 174056293

About tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium

tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium (PubChem CID 174056293) has the molecular formula C21H30F2N4O2S and a molecular weight of 440.56 g/mol. Its IUPAC name is tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium
• PubChem CID: 174056293
• Molecular Formula: C21H30F2N4O2S
• Molecular Weight: 440.56 g/mol
• Exact Mass: 440.21
• IUPAC Name: tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium
• SMILES: Cc1cc([C@@H](C)N[S+]([O-])C(C)(C)C)c2nc(N3CCC(F)(F)CC3)c(C)c(=O)n2c1
• InChI: InChI=1S/C21H30F2N4O2S/c1-13-11-16(15(3)25-30(29)20(4,5)6)18-24-17(14(2)19(28)27(18)12-13)26-9-7-21(22,23)8-10-26/h11-12,15,25H,7-10H2,1-6H3/t15-,30?/m1/s1
• InChIKey: XNIMVHLSLZFGTK-BBUZXQMBSA-N
• XLogP: 3.66
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.56
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium (CID 174056293) is tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium is Cc1cc([C@@H](C)N[S+]([O-])C(C)(C)C)c2nc(N3CCC(F)(F)CC3)c(C)c(=O)n2c1.

What is the InChIKey of tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium?

The InChIKey is XNIMVHLSLZFGTK-BBUZXQMBSA-N. The full InChI is InChI=1S/C21H30F2N4O2S/c1-13-11-16(15(3)25-30(29)20(4,5)6)18-24-17(14(2)19(28)27(18)12-13)26-9-7-21(22,23)8-10-26/h11-12,15,25H,7-10H2,1-6H3/t15-,30?/m1/s1.

What are the key properties of tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium?

tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium has a molecular weight of 440.56 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]-oxidosulfanium is sourced from PubChem (CID 174056293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).