4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile

C23H20FN3O2S — CID 118699889

IUPAC4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile
SMILESCSc1cc(C#N)ccc1C1NC(=O)N(c2cccc(CF)c2)C2=C1C(=O)CCC2
InChIInChI=1S/C23H20FN3O2S/c1-30-20-11-15(13-25)8-9-17(20)22-21-18(6-3-7-19(21)28)27(23(29)26-22)16-5-2-4-14(10-16)12-24/h2,4-5,8-11,22H,3,6-7,12H2,1H3,(H,26,29)
InChIKeyPJBYGJVQTBKDRA-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.03
Rot. Bonds4

About 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile

4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile (PubChem CID 118699889) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile
PubChem CID118699889
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile
SMILESCSc1cc(C#N)ccc1C1NC(=O)N(c2cccc(CF)c2)C2=C1C(=O)CCC2
InChIInChI=1S/C23H20FN3O2S/c1-30-20-11-15(13-25)8-9-17(20)22-21-18(6-3-7-19(21)28)27(23(29)26-22)16-5-2-4-14(10-16)12-24/h2,4-5,8-11,22H,3,6-7,12H2,1H3,(H,26,29)
InChIKeyPJBYGJVQTBKDRA-UHFFFAOYSA-N
XLogP5.03
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile
CID 129017114
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile
CID 90373607
4-[(4S)-1-[3-(difluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfonylbenzonitrile
CID 86270781
(4S)-4-(4-cyano-2-methylsulfanylphenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
CID 129017107
(6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile
CID 67477318
4-[1-[4-(fluoromethyl)-2-pyridinyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 118858237
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
CID 131636268
2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide
CID 90327780
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile
CID 118691267
4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
CID 118911686
2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 118906468
2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide
CID 118906492

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile?
The IUPAC name of 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile (CID 118699889) is 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile.
What is the SMILES notation for 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile?
The canonical SMILES for 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile is CSc1cc(C#N)ccc1C1NC(=O)N(c2cccc(CF)c2)C2=C1C(=O)CCC2.
What is the InChIKey of 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile?
The InChIKey is PJBYGJVQTBKDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-30-20-11-15(13-25)8-9-17(20)22-21-18(6-3-7-19(21)28)27(23(29)26-22)16-5-2-4-14(10-16)12-24/h2,4-5,8-11,22H,3,6-7,12H2,1H3,(H,26,29).
What are the key properties of 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile?
4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile has a molecular weight of 421.50 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile is sourced from PubChem (CID 118699889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).