9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

C18H14BrFN6S — CID 89419681

IUPAC9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
SMILES[H]/N=C(/c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1)N(C)C
InChIInChI=1S/C18H14BrFN6S/c1-26(2)16(21)18-25-13-6-5-12-14(15(13)27-18)17(23-8-22-12)24-11-4-3-9(19)7-10(11)20/h3-8,21H,1-2H3,(H,22,23,24)/b21-16-
InChIKeyIAWAQMATBMOLLA-PGMHBOJBSA-N
MW445.32 g/mol
LogP4.77
Rot. Bonds3

About 9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (PubChem CID 89419681) has the molecular formula C18H14BrFN6S and a molecular weight of 445.32 g/mol. Its IUPAC name is 9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.

Molecular Properties

Compound Name9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
PubChem CID89419681
Molecular FormulaC18H14BrFN6S
Molecular Weight445.32 g/mol
Exact Mass444.02
IUPAC Name9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
SMILES[H]/N=C(/c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1)N(C)C
InChIInChI=1S/C18H14BrFN6S/c1-26(2)16(21)18-25-13-6-5-12-14(15(13)27-18)17(23-8-22-12)24-11-4-3-9(19)7-10(11)20/h3-8,21H,1-2H3,(H,22,23,24)/b21-16-
InChIKeyIAWAQMATBMOLLA-PGMHBOJBSA-N
XLogP4.77
TPSA77.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The IUPAC name of 9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (CID 89419681) is 9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.
What is the SMILES notation for 9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The canonical SMILES for 9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is [H]/N=C(/c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1)N(C)C.
What is the InChIKey of 9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The InChIKey is IAWAQMATBMOLLA-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H14BrFN6S/c1-26(2)16(21)18-25-13-6-5-12-14(15(13)27-18)17(23-8-22-12)24-11-4-3-9(19)7-10(11)20/h3-8,21H,1-2H3,(H,22,23,24)/b21-16-.
What are the key properties of 9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide has a molecular weight of 445.32 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromo-2-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is sourced from PubChem (CID 89419681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).