(6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile

C21H17FN4O2S — CID 67477318

IUPAC(6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2[S@](C)=O)NC(=O)N1c1cccc(CF)c1
InChIInChI=1S/C21H17FN4O2S/c1-13-18(12-24)20(17-7-6-15(11-23)9-19(17)29(2)28)25-21(27)26(13)16-5-3-4-14(8-16)10-22/h3-9,20H,10H2,1-2H3,(H,25,27)/t20-,29+/m1/s1
InChIKeyQLQVNNGFRYUNKN-OLILMLBXSA-N
MW408.46 g/mol
LogP3.83
Rot. Bonds4

About (6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile

(6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile (PubChem CID 67477318) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is (6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile
PubChem CID67477318
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name(6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2[S@](C)=O)NC(=O)N1c1cccc(CF)c1
InChIInChI=1S/C21H17FN4O2S/c1-13-18(12-24)20(17-7-6-15(11-23)9-19(17)29(2)28)25-21(27)26(13)16-5-3-4-14(8-16)10-22/h3-9,20H,10H2,1-2H3,(H,25,27)/t20-,29+/m1/s1
InChIKeyQLQVNNGFRYUNKN-OLILMLBXSA-N
XLogP3.83
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
CID 143823192
(6S)-6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
CID 66601686
(4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 67477444
4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile
CID 118699889
4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile
CID 90338462
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
6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 58133746
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile
CID 118692895
[6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl] hydrogen carbonate
CID 66601851
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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile?
The IUPAC name of (6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile (CID 67477318) is (6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for (6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for (6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2[S@](C)=O)NC(=O)N1c1cccc(CF)c1.
What is the InChIKey of (6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile?
The InChIKey is QLQVNNGFRYUNKN-OLILMLBXSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-13-18(12-24)20(17-7-6-15(11-23)9-19(17)29(2)28)25-21(27)26(13)16-5-3-4-14(8-16)10-22/h3-9,20H,10H2,1-2H3,(H,25,27)/t20-,29+/m1/s1.
What are the key properties of (6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile?
(6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile has a molecular weight of 408.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[4-cyano-2-[(S)-methylsulfinyl]phenyl]-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 67477318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).