tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium

C20H25N5O2S — CID 174056402

IUPACtert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3ccnn3C)nc12
InChIInChI=1S/C20H25N5O2S/c1-12-10-14(13(2)23-28(27)20(3,4)5)17-15(11-12)19(26)24(6)18(22-17)16-8-9-21-25(16)7/h8-11H,1-7H3
InChIKeyKSGABNSJYBUBDO-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium

tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium (PubChem CID 174056402) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
PubChem CID174056402
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Nametert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3ccnn3C)nc12
InChIInChI=1S/C20H25N5O2S/c1-12-10-14(13(2)23-28(27)20(3,4)5)17-15(11-12)19(26)24(6)18(22-17)16-8-9-21-25(16)7/h8-11H,1-7H3
InChIKeyKSGABNSJYBUBDO-UHFFFAOYSA-N
XLogP2.91
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

[1-[2-(1-benzofuran-3-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-tert-butyl-oxidosulfanium
CID 174056300
tert-butyl-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 174056409
tert-butyl-[1-[3,6-dimethyl-4-oxo-2-(oxolan-3-yl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 175998974
tert-butyl-[1-[3,6-dimethyl-2-[(2R)-2-methyloxolan-2-yl]-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 174056336
(R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154610
(NZ)-N-[1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfonamide
CID 176887960
tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 175998959
tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 174056261
(NZ,R)-N-[1-[2-(1H-indol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
CID 169154676
(NZ,R)-N-[1-(2-ethyl-3,6-dimethyl-4-oxoquinazolin-8-yl)ethylidene]-2-methylpropane-2-sulfinamide
CID 169154611
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154987
8-acetyl-2,3,6-trimethylquinazolin-4-one
CID 169155169

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium (CID 174056402) is tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3ccnn3C)nc12.
What is the InChIKey of tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The InChIKey is KSGABNSJYBUBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-12-10-14(13(2)23-28(27)20(3,4)5)17-15(11-12)19(26)24(6)18(22-17)16-8-9-21-25(16)7/h8-11H,1-7H3.
What are the key properties of tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium has a molecular weight of 399.52 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 174056402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).