tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium

C20H25F3N4O3S — CID 175998959

IUPACtert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CCOCC3)nc12
InChIInChI=1S/C20H25F3N4O3S/c1-12(25-31(29)19(2,3)4)14-10-13(20(21,22)23)11-15-16(14)24-18(26(5)17(15)28)27-6-8-30-9-7-27/h10-11H,6-9H2,1-5H3
InChIKeyOQHGSSDOAUEPRW-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium

tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium (PubChem CID 175998959) has the molecular formula C20H25F3N4O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
PubChem CID175998959
Molecular FormulaC20H25F3N4O3S
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Nametert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CCOCC3)nc12
InChIInChI=1S/C20H25F3N4O3S/c1-12(25-31(29)19(2,3)4)14-10-13(20(21,22)23)11-15-16(14)24-18(26(5)17(15)28)27-6-8-30-9-7-27/h10-11H,6-9H2,1-5H3
InChIKeyOQHGSSDOAUEPRW-UHFFFAOYSA-N
XLogP3.06
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.06
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

8-acetyl-3-methyl-2-morpholin-4-yl-6-(trifluoromethyl)quinazolin-4-one
CID 170754045
tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium
CID 175998933
tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 174056261
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
8-acetyl-3-methyl-2-morpholin-4-ylquinazolin-4-one
CID 170753477
tert-butyl-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 174056402
tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium
CID 175998947
8-bromo-3-methyl-2-morpholin-4-yl-4-oxoquinazoline-6-carbaldehyde
CID 170753519
[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
8-(1-bromoethyl)-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753277

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium (CID 175998959) is tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CCOCC3)nc12.
What is the InChIKey of tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The InChIKey is OQHGSSDOAUEPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3S/c1-12(25-31(29)19(2,3)4)14-10-13(20(21,22)23)11-15-16(14)24-18(26(5)17(15)28)27-6-8-30-9-7-27/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium?
tert-butyl-[1-[3-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium has a molecular weight of 458.51 g/mol, XLogP of 3.06, 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-methyl-2-morpholin-4-yl-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 175998959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).