2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

C21H22F3N3S — CID 3527281

IUPAC2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
SMILESCC1(C)Cc2ccccc2C(CSc2nc3c(c(C(F)(F)F)n2)CCCC3)=N1
InChIInChI=1S/C21H22F3N3S/c1-20(2)11-13-7-3-4-8-14(13)17(27-20)12-28-19-25-16-10-6-5-9-15(16)18(26-19)21(22,23)24/h3-4,7-8H,5-6,9-12H2,1-2H3
InChIKeyYKNJGKMVPZNLIX-UHFFFAOYSA-N
MW405.49 g/mol
LogP5.29
Rot. Bonds3

About 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline (PubChem CID 3527281) has the molecular formula C21H22F3N3S and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
PubChem CID3527281
Molecular FormulaC21H22F3N3S
Molecular Weight405.49 g/mol
Exact Mass405.15
IUPAC Name2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
SMILESCC1(C)Cc2ccccc2C(CSc2nc3c(c(C(F)(F)F)n2)CCCC3)=N1
InChIInChI=1S/C21H22F3N3S/c1-20(2)11-13-7-3-4-8-14(13)17(27-20)12-28-19-25-16-10-6-5-9-15(16)18(26-19)21(22,23)24/h3-4,7-8H,5-6,9-12H2,1-2H3
InChIKeyYKNJGKMVPZNLIX-UHFFFAOYSA-N
XLogP5.29
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline (CID 3527281) is 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline is CC1(C)Cc2ccccc2C(CSc2nc3c(c(C(F)(F)F)n2)CCCC3)=N1.
What is the InChIKey of 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline?
The InChIKey is YKNJGKMVPZNLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3S/c1-20(2)11-13-7-3-4-8-14(13)17(27-20)12-28-19-25-16-10-6-5-9-15(16)18(26-19)21(22,23)24/h3-4,7-8H,5-6,9-12H2,1-2H3.
What are the key properties of 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline?
2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline has a molecular weight of 405.49 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 3527281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).