methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium

C19H19F3N3OS+ — CID 135753613

IUPACmethyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium
SMILESCSc1ccc(C[NH+](C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H18F3N3OS/c1-25(10-12-3-6-14(27-2)7-4-12)11-17-23-16-9-13(19(20,21)22)5-8-15(16)18(26)24-17/h3-9H,10-11H2,1-2H3,(H,23,24,26)/p+1
InChIKeyVRQIZTUZMKPMER-UHFFFAOYSA-O
MW394.44 g/mol
LogP2.88
Rot. Bonds5

About methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium

methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium (PubChem CID 135753613) has the molecular formula C19H19F3N3OS+ and a molecular weight of 394.44 g/mol. Its IUPAC name is methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium.

Molecular Properties

Compound Namemethyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium
PubChem CID135753613
Molecular FormulaC19H19F3N3OS+
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC Namemethyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium
SMILESCSc1ccc(C[NH+](C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H18F3N3OS/c1-25(10-12-3-6-14(27-2)7-4-12)11-17-23-16-9-13(19(20,21)22)5-8-15(16)18(26)24-17/h3-9H,10-11H2,1-2H3,(H,23,24,26)/p+1
InChIKeyVRQIZTUZMKPMER-UHFFFAOYSA-O
XLogP2.88
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium with MolForge

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Related Compounds

2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137233002
2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900817
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 135722530
2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 156870440
[2-(2-methoxyanilino)-2-oxoethyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-propylazanium
CID 135743790
(5-bromothiophen-2-yl)methyl-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-methylazanium
CID 135811812
8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione
CID 133083550
2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 135452327
2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136968750
2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 135889564
6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one
CID 135909907
1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 154747536

Frequently Asked Questions

What is the IUPAC name of methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium?
The IUPAC name of methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium (CID 135753613) is methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium.
What is the SMILES notation for methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium?
The canonical SMILES for methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium is CSc1ccc(C[NH+](C)Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)cc1.
What is the InChIKey of methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium?
The InChIKey is VRQIZTUZMKPMER-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18F3N3OS/c1-25(10-12-3-6-14(27-2)7-4-12)11-17-23-16-9-13(19(20,21)22)5-8-15(16)18(26)24-17/h3-9H,10-11H2,1-2H3,(H,23,24,26)/p+1.
What are the key properties of methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium?
methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium has a molecular weight of 394.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium is sourced from PubChem (CID 135753613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).