6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile

C20H13F3N4OS — CID 143823192

IUPAC6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2S)NC(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N4OS/c1-11-16(10-25)18(15-6-5-12(9-24)7-17(15)29)26-19(28)27(11)14-4-2-3-13(8-14)20(21,22)23/h2-8,18,29H,1H3,(H,26,28)
InChIKeyUVKRUMCYUUYOOV-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.93
Rot. Bonds2

About 6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile

6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile (PubChem CID 143823192) has the molecular formula C20H13F3N4OS and a molecular weight of 414.41 g/mol. Its IUPAC name is 6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
PubChem CID143823192
Molecular FormulaC20H13F3N4OS
Molecular Weight414.41 g/mol
Exact Mass414.08
IUPAC Name6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2S)NC(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N4OS/c1-11-16(10-25)18(15-6-5-12(9-24)7-17(15)29)26-19(28)27(11)14-4-2-3-13(8-14)20(21,22)23/h2-8,18,29H,1H3,(H,26,28)
InChIKeyUVKRUMCYUUYOOV-UHFFFAOYSA-N
XLogP4.93
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
CID 66601686
4-[5-(cyclopropanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59684850
4-[(6R)-5-(cyclobutanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59145671
4-[5-isocyano-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]-3-propan-2-ylsulfonylbenzonitrile
CID 58133714
(6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile
CID 67477318
6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 58133746
6-[4-cyano-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 159699443
3-(2-hydroxyethylsulfonyl)-4-[5-isocyano-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 58133830
6-(4-cyano-2-propan-2-ylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 58133736
(4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 67477444
[6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl] hydrogen carbonate
CID 66601851
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile
CID 90373607

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile (CID 143823192) is 6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile is CC1=C(C#N)C(c2ccc(C#N)cc2S)NC(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile?
The InChIKey is UVKRUMCYUUYOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4OS/c1-11-16(10-25)18(15-6-5-12(9-24)7-17(15)29)26-19(28)27(11)14-4-2-3-13(8-14)20(21,22)23/h2-8,18,29H,1H3,(H,26,28).
What are the key properties of 6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile?
6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile has a molecular weight of 414.41 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 143823192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).