7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one

C20H24BrClF3N3O4S — CID 169182180

IUPAC7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one
SMILESCSc1nc2c(F)c(Br)c(Cl)c(OCC(NCC(F)F)C(C)OC3CCCCO3)c2c(=O)[nH]1
InChIInChI=1S/C20H24BrClF3N3O4S/c1-9(32-12-5-3-4-6-30-12)10(26-7-11(23)24)8-31-18-13-17(16(25)14(21)15(18)22)27-20(33-2)28-19(13)29/h9-12,26H,3-8H2,1-2H3,(H,27,28,29)
InChIKeyOEPHDWIFNXRJKS-UHFFFAOYSA-N
MW574.85 g/mol
LogP4.73
Rot. Bonds10

About 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one

7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one (PubChem CID 169182180) has the molecular formula C20H24BrClF3N3O4S and a molecular weight of 574.85 g/mol. Its IUPAC name is 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one
PubChem CID169182180
Molecular FormulaC20H24BrClF3N3O4S
Molecular Weight574.85 g/mol
Exact Mass573.03
IUPAC Name7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one
SMILESCSc1nc2c(F)c(Br)c(Cl)c(OCC(NCC(F)F)C(C)OC3CCCCO3)c2c(=O)[nH]1
InChIInChI=1S/C20H24BrClF3N3O4S/c1-9(32-12-5-3-4-6-30-12)10(26-7-11(23)24)8-31-18-13-17(16(25)14(21)15(18)22)27-20(33-2)28-19(13)29/h9-12,26H,3-8H2,1-2H3,(H,27,28,29)
InChIKeyOEPHDWIFNXRJKS-UHFFFAOYSA-N
XLogP4.73
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.85
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one with MolForge

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Related Compounds

7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one
CID 174252885
(3S)-2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butan-1-ol
CID 169181575
7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
CID 169182446
7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-2-(1,3-oxazol-5-yl)ethoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
CID 169181940
7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-12-(oxan-2-yloxy)-14-(oxolan-3-yl)-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene
CID 169181459
2-[(2R)-1-(2,3-difluoro-6-nitrophenoxy)propan-2-yl]oxyoxane
CID 14697180
[(2R,3S)-1-hydroxy-3-(oxan-2-yloxy)butan-2-yl]carbamic acid
CID 90284220
7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one
CID 175627090
tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate
CID 170726383
2-(oxan-2-yloxy)propylhydrazine
CID 175028715
(1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170357150
tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane
CID 177041550

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one (CID 169182180) is 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one is CSc1nc2c(F)c(Br)c(Cl)c(OCC(NCC(F)F)C(C)OC3CCCCO3)c2c(=O)[nH]1.
What is the InChIKey of 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
The InChIKey is OEPHDWIFNXRJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClF3N3O4S/c1-9(32-12-5-3-4-6-30-12)10(26-7-11(23)24)8-31-18-13-17(16(25)14(21)15(18)22)27-20(33-2)28-19(13)29/h9-12,26H,3-8H2,1-2H3,(H,27,28,29).
What are the key properties of 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one?
7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one has a molecular weight of 574.85 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-3-(oxan-2-yloxy)butoxy]-8-fluoro-2-methylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 169182180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).