(4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

C22H17F3N4O2S — CID 67477444

IUPAC(4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2[S@@](C)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O2S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)32(3)31)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3/t20-,32-/m1/s1
InChIKeyROLKVRPSHOROQO-QTYPKTMWSA-N
MW458.47 g/mol
LogP4.73
Rot. Bonds3

About (4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile

(4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile (PubChem CID 67477444) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is (4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
PubChem CID67477444
Molecular FormulaC22H17F3N4O2S
Molecular Weight458.47 g/mol
Exact Mass458.10
IUPAC Name(4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccc(C#N)cc2[S@@](C)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O2S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)32(3)31)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3/t20-,32-/m1/s1
InChIKeyROLKVRPSHOROQO-QTYPKTMWSA-N
XLogP4.73
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide
CID 77182024
5-cyano-2-[(4S)-5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonamide
CID 66734869
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile
CID 118692895
1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid
CID 174628296
(4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 66601917
6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
CID 143823192
(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide
CID 122549152
4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 74930637
4-[3-methyl-2,5-dioxo-1-[4-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile
CID 138630921
4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile;4-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-(methylsulfonimidoyl)benzonitrile
CID 159924944
5-cyano-2-[(4R)-5-isocyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzenesulfonyl chloride
CID 58133688
2-[(4R)-5-cyano-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
CID 68659775

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?
The IUPAC name of (4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile (CID 67477444) is (4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile.
What is the SMILES notation for (4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?
The canonical SMILES for (4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile is CC1=C(C#N)[C@@H](c2ccc(C#N)cc2[S@@](C)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?
The InChIKey is ROLKVRPSHOROQO-QTYPKTMWSA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)32(3)31)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3/t20-,32-/m1/s1.
What are the key properties of (4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile?
(4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile has a molecular weight of 458.47 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-cyano-2-[(R)-methylsulfinyl]phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 67477444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).