tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium

C20H27FN4O3S — CID 175998933

IUPACtert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C)c(F)c2c(=O)n(C)c(N3CCOCC3)nc12
InChIInChI=1S/C20H27FN4O3S/c1-12-11-14(13(2)23-29(27)20(3,4)5)17-15(16(12)21)18(26)24(6)19(22-17)25-7-9-28-10-8-25/h11H,7-10H2,1-6H3
InChIKeyCVYJYQVURCHBQR-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium

tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium (PubChem CID 175998933) has the molecular formula C20H27FN4O3S and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium
PubChem CID175998933
Molecular FormulaC20H27FN4O3S
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Nametert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(C)c(F)c2c(=O)n(C)c(N3CCOCC3)nc12
InChIInChI=1S/C20H27FN4O3S/c1-12-11-14(13(2)23-29(27)20(3,4)5)17-15(16(12)21)18(26)24(6)19(22-17)25-7-9-28-10-8-25/h11H,7-10H2,1-6H3
InChIKeyCVYJYQVURCHBQR-UHFFFAOYSA-N
XLogP2.49
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.49
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'}

Analyze tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium (CID 175998933) is tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cc(C)c(F)c2c(=O)n(C)c(N3CCOCC3)nc12.
What is the InChIKey of tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium?
The InChIKey is CVYJYQVURCHBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S/c1-12-11-14(13(2)23-29(27)20(3,4)5)17-15(16(12)21)18(26)24(6)19(22-17)25-7-9-28-10-8-25/h11H,7-10H2,1-6H3.
What are the key properties of tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium?
tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium has a molecular weight of 422.53 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(5-fluoro-3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 175998933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).