2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

C21H28F3N3O3S — CID 138696987

IUPAC2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc2c(=O)[nH]c(CSC3CCC(CN(C)C)CC3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3OS.C2HF3O2/c1-13-5-4-6-16-18(13)20-17(21-19(16)23)12-24-15-9-7-14(8-10-15)11-22(2)3;3-2(4,5)1(6)7/h4-6,14-15H,7-12H2,1-3H3,(H,20,21,23);(H,6,7)
InChIKeyFPZMOAYZIQIZMI-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.22
Rot. Bonds5

About 2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 138696987) has the molecular formula C21H28F3N3O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID138696987
Molecular FormulaC21H28F3N3O3S
Molecular Weight459.53 g/mol
Exact Mass459.18
IUPAC Name2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc2c(=O)[nH]c(CSC3CCC(CN(C)C)CC3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3OS.C2HF3O2/c1-13-5-4-6-16-18(13)20-17(21-19(16)23)12-24-15-9-7-14(8-10-15)11-22(2)3;3-2(4,5)1(6)7/h4-6,14-15H,7-12H2,1-3H3,(H,20,21,23);(H,6,7)
InChIKeyFPZMOAYZIQIZMI-UHFFFAOYSA-N
XLogP4.22
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 138696754
2-[[4-(aminomethyl)cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696746
2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138697344
N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 162332854
2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride
CID 138697385
2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 155428571
2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 142611388
2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one
CID 159857248
2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696319
2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696788
2-(hydroxymethyl)-8-methyl-3H-quinazolin-4-one
CID 135726664
2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-8-methyl-3H-quinazolin-4-one
CID 136952861

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 138696987) is 2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is Cc1cccc2c(=O)[nH]c(CSC3CCC(CN(C)C)CC3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is FPZMOAYZIQIZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS.C2HF3O2/c1-13-5-4-6-16-18(13)20-17(21-19(16)23)12-24-15-9-7-14(8-10-15)11-22(2)3;3-2(4,5)1(6)7/h4-6,14-15H,7-12H2,1-3H3,(H,20,21,23);(H,6,7).
What are the key properties of 2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 459.53 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138696987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).