5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C12H12FN5O4S — CID 171087929

IUPAC5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN(C)c1ncc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2n1
InChIInChI=1S/C12H12FN5O4S/c1-17(2)12-14-4-6-3-7(19)11(9(13)10(6)15-12)18-5-8(20)16-23(18,21)22/h3-4,19H,5H2,1-2H3,(H,16,20)
InChIKeyPBXNQDKEUALFLO-UHFFFAOYSA-N
MW341.32 g/mol
LogP-0.28
Rot. Bonds2

About 5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171087929) has the molecular formula C12H12FN5O4S and a molecular weight of 341.32 g/mol. Its IUPAC name is 5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171087929
Molecular FormulaC12H12FN5O4S
Molecular Weight341.32 g/mol
Exact Mass341.06
IUPAC Name5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN(C)c1ncc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2n1
InChIInChI=1S/C12H12FN5O4S/c1-17(2)12-14-4-6-3-7(19)11(9(13)10(6)15-12)18-5-8(20)16-23(18,21)22/h3-4,19H,5H2,1-2H3,(H,16,20)
InChIKeyPBXNQDKEUALFLO-UHFFFAOYSA-N
XLogP-0.28
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171087929) is 5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CN(C)c1ncc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2n1.
What is the InChIKey of 5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is PBXNQDKEUALFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O4S/c1-17(2)12-14-4-6-3-7(19)11(9(13)10(6)15-12)18-5-8(20)16-23(18,21)22/h3-4,19H,5H2,1-2H3,(H,16,20).
What are the key properties of 5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 341.32 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171087929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).