4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile

C24H20F3N3O3S — CID 118692895

IUPAC4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)C1c1ccc(C#N)cc1S(C)=O
InChIInChI=1S/C24H20F3N3O3S/c1-29-22(17-10-9-14(13-28)11-20(17)34(2)33)21-18(7-4-8-19(21)31)30(23(29)32)16-6-3-5-15(12-16)24(25,26)27/h3,5-6,9-12,22H,4,7-8H2,1-2H3
InChIKeyFZKKCUSVBKDTBT-UHFFFAOYSA-N
MW487.50 g/mol
LogP4.93
Rot. Bonds3

About 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile

4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile (PubChem CID 118692895) has the molecular formula C24H20F3N3O3S and a molecular weight of 487.50 g/mol. Its IUPAC name is 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile.

Molecular Properties

Compound Name4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile
PubChem CID118692895
Molecular FormulaC24H20F3N3O3S
Molecular Weight487.50 g/mol
Exact Mass487.12
IUPAC Name4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)C1c1ccc(C#N)cc1S(C)=O
InChIInChI=1S/C24H20F3N3O3S/c1-29-22(17-10-9-14(13-28)11-20(17)34(2)33)21-18(7-4-8-19(21)31)30(23(29)32)16-6-3-5-15(12-16)24(25,26)27/h3,5-6,9-12,22H,4,7-8H2,1-2H3
InChIKeyFZKKCUSVBKDTBT-UHFFFAOYSA-N
XLogP4.93
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid
CID 140700115
(4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 67477444
4-[3-methyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile
CID 138630921
3-ethylsulfonyl-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 118697681
3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 118692163
3-(3,3-dimethylbutyl)-4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 160588605
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 118692139
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyridin-3-ylbenzonitrile
CID 131636251
3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile
CID 146676495
tert-butyl 4-[5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118692178
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile
CID 118692136
3-bromo-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile
CID 118694070

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile?
The IUPAC name of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile (CID 118692895) is 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile.
What is the SMILES notation for 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile?
The canonical SMILES for 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)C1c1ccc(C#N)cc1S(C)=O.
What is the InChIKey of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile?
The InChIKey is FZKKCUSVBKDTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3S/c1-29-22(17-10-9-14(13-28)11-20(17)34(2)33)21-18(7-4-8-19(21)31)30(23(29)32)16-6-3-5-15(12-16)24(25,26)27/h3,5-6,9-12,22H,4,7-8H2,1-2H3.
What are the key properties of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile?
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile has a molecular weight of 487.50 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile is sourced from PubChem (CID 118692895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).