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

C21H28F2N4O2S — CID 174056180

IUPACtert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C)cn2c(=O)c(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C21H28F2N4O2S/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/h11-12H,7-10H2,1-6H3
InChIKeyHRFYVENXQJENCZ-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.82
Rot. Bonds3

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

tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylideneamino]-oxidosulfanium (PubChem CID 174056180) has the molecular formula C21H28F2N4O2S and a molecular weight of 438.54 g/mol. Its IUPAC name is tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylideneamino]-oxidosulfanium
PubChem CID174056180
Molecular FormulaC21H28F2N4O2S
Molecular Weight438.54 g/mol
Exact Mass438.19
IUPAC Nametert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C)cn2c(=O)c(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C21H28F2N4O2S/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/h11-12H,7-10H2,1-6H3
InChIKeyHRFYVENXQJENCZ-UHFFFAOYSA-N
XLogP3.82
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylideneamino]-oxidosulfanium (CID 174056180) is tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cc(C)cn2c(=O)c(C)c(N3CCC(F)(F)CC3)nc12.
What is the InChIKey of tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylideneamino]-oxidosulfanium?
The InChIKey is HRFYVENXQJENCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2S/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/h11-12H,7-10H2,1-6H3.
What are the key properties of tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylideneamino]-oxidosulfanium?
tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylideneamino]-oxidosulfanium has a molecular weight of 438.54 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 174056180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).