2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine

C20H19ClF3N3S — CID 162567751

IUPAC2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine
SMILESCCNc1nc(-c2ccc(Cl)cc2CSCC)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H19ClF3N3S/c1-3-25-18-16-7-5-13(20(22,23)24)10-17(16)26-19(27-18)15-8-6-14(21)9-12(15)11-28-4-2/h5-10H,3-4,11H2,1-2H3,(H,25,26,27)
InChIKeyVWYYNWSRDJJSPJ-UHFFFAOYSA-N
MW425.91 g/mol
LogP6.65
Rot. Bonds6

About 2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine

2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine (PubChem CID 162567751) has the molecular formula C20H19ClF3N3S and a molecular weight of 425.91 g/mol. Its IUPAC name is 2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine
PubChem CID162567751
Molecular FormulaC20H19ClF3N3S
Molecular Weight425.91 g/mol
Exact Mass425.09
IUPAC Name2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine
SMILESCCNc1nc(-c2ccc(Cl)cc2CSCC)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H19ClF3N3S/c1-3-25-18-16-7-5-13(20(22,23)24)10-17(16)26-19(27-18)15-8-6-14(21)9-12(15)11-28-4-2/h5-10H,3-4,11H2,1-2H3,(H,25,26,27)
InChIKeyVWYYNWSRDJJSPJ-UHFFFAOYSA-N
XLogP6.65
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.91
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of 2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine (CID 162567751) is 2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for 2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for 2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine is CCNc1nc(-c2ccc(Cl)cc2CSCC)nc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is VWYYNWSRDJJSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3S/c1-3-25-18-16-7-5-13(20(22,23)24)10-17(16)26-19(27-18)15-8-6-14(21)9-12(15)11-28-4-2/h5-10H,3-4,11H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine?
2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 425.91 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(ethylsulfanylmethyl)phenyl]-N-ethyl-7-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 162567751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).