6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine

C22H24F3N3O3S — CID 2766003

IUPAC6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2cccc(C(F)(F)F)c2)n1CCCOC
InChIInChI=1S/C22H24F3N3O3S/c1-29-9-5-8-28-20(26)16-11-18(30-2)19(31-3)12-17(16)27-21(28)32-13-14-6-4-7-15(10-14)22(23,24)25/h4,6-7,10-12,26H,5,8-9,13H2,1-3H3/b26-20-
InChIKeyROOZKYJQOKNFAM-QOMWVZHYSA-N
MW467.51 g/mol
LogP4.88
Rot. Bonds9

About 6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine

6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine (PubChem CID 2766003) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine.

Molecular Properties

Compound Name6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine
PubChem CID2766003
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC Name6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2cccc(C(F)(F)F)c2)n1CCCOC
InChIInChI=1S/C22H24F3N3O3S/c1-29-9-5-8-28-20(26)16-11-18(30-2)19(31-3)12-17(16)27-21(28)32-13-14-6-4-7-15(10-14)22(23,24)25/h4,6-7,10-12,26H,5,8-9,13H2,1-3H3/b26-20-
InChIKeyROOZKYJQOKNFAM-QOMWVZHYSA-N
XLogP4.88
TPSA69.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine?
The IUPAC name of 6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine (CID 2766003) is 6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine.
What is the SMILES notation for 6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine?
The canonical SMILES for 6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine is [H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2cccc(C(F)(F)F)c2)n1CCCOC.
What is the InChIKey of 6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine?
The InChIKey is ROOZKYJQOKNFAM-QOMWVZHYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-29-9-5-8-28-20(26)16-11-18(30-2)19(31-3)12-17(16)27-21(28)32-13-14-6-4-7-15(10-14)22(23,24)25/h4,6-7,10-12,26H,5,8-9,13H2,1-3H3/b26-20-.
What are the key properties of 6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine?
6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine has a molecular weight of 467.51 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-imine is sourced from PubChem (CID 2766003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).