N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine

C23H15F6N3S — CID 155538501

IUPACN-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(CSc2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C23H15F6N3S/c24-22(25,26)15-10-8-14(9-11-15)13-33-21-31-19-7-2-1-6-18(19)20(32-21)30-17-5-3-4-16(12-17)23(27,28)29/h1-12H,13H2,(H,30,31,32)
InChIKeyJSRUYEUNTPESMT-UHFFFAOYSA-N
MW479.45 g/mol
LogP7.70
Rot. Bonds5

About N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine

N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine (PubChem CID 155538501) has the molecular formula C23H15F6N3S and a molecular weight of 479.45 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine
PubChem CID155538501
Molecular FormulaC23H15F6N3S
Molecular Weight479.45 g/mol
Exact Mass479.09
IUPAC NameN-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccc(CSc2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C23H15F6N3S/c24-22(25,26)15-10-8-14(9-11-15)13-33-21-31-19-7-2-1-6-18(19)20(32-21)30-17-5-3-4-16(12-17)23(27,28)29/h1-12H,13H2,(H,30,31,32)
InChIKeyJSRUYEUNTPESMT-UHFFFAOYSA-N
XLogP7.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-tert-butylphenyl)methylsulfanyl]-N-(3,5-dimethoxyphenyl)quinazolin-4-amine
CID 4307176
N-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-amine
CID 119103715
N-[3-(trifluoromethyl)phenyl]acridin-9-amine
CID 2790705
2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 110434800
N-[3-(trifluoromethyl)phenyl]acridin-9-amine;hydrochloride
CID 2790704
2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
CID 2790095
N-(3-fluorophenyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003222
2-[[2-[3-(trifluoromethyl)anilino]quinazolin-4-yl]amino]ethanol
CID 50944549
N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
CID 3496272
2-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)quinazolin-4-amine
CID 3289360
2-chloro-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 22692746
2-[(4-anilinoquinazolin-2-yl)disulfanyl]-N-phenylquinazolin-4-amine
CID 12994963

Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine (CID 155538501) is N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine is FC(F)(F)c1ccc(CSc2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine?
The InChIKey is JSRUYEUNTPESMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N3S/c24-22(25,26)15-10-8-14(9-11-15)13-33-21-31-19-7-2-1-6-18(19)20(32-21)30-17-5-3-4-16(12-17)23(27,28)29/h1-12H,13H2,(H,30,31,32).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine?
N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine has a molecular weight of 479.45 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-amine is sourced from PubChem (CID 155538501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).