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

C22H19F3N4O4S — CID 122549152

IUPAC(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide
SMILESCC1=C(C(N)=O)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F3N4O4S/c1-12-18(20(27)30)19(16-8-7-13(11-26)9-17(16)34(3,32)33)28(2)21(31)29(12)15-6-4-5-14(10-15)22(23,24)25/h4-10,19H,1-3H3,(H2,27,30)/t19-/m1/s1
InChIKeyNABLENYIVPZWGZ-LJQANCHMSA-N
MW492.48 g/mol
LogP3.35
Rot. Bonds4

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

(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide (PubChem CID 122549152) has the molecular formula C22H19F3N4O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide
PubChem CID122549152
Molecular FormulaC22H19F3N4O4S
Molecular Weight492.48 g/mol
Exact Mass492.11
IUPAC Name(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide
SMILESCC1=C(C(N)=O)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F3N4O4S/c1-12-18(20(27)30)19(16-8-7-13(11-26)9-17(16)34(3,32)33)28(2)21(31)29(12)15-6-4-5-14(10-15)22(23,24)25/h4-10,19H,1-3H3,(H2,27,30)/t19-/m1/s1
InChIKeyNABLENYIVPZWGZ-LJQANCHMSA-N
XLogP3.35
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 58133834
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
2,3-dibromopropyl (4S)-6-(bromomethyl)-4-(4-cyano-2-methylsulfonylphenyl)-3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 58133819
2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 58133775
2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide
CID 58133835
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
4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 74930637
(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
CID 42642582
(4S)-4-[4-cyano-2-(cyclobutylmethylsulfonyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 66601917
(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(2-cyanophenyl)sulfonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 66647460

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide (CID 122549152) is (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide is CC1=C(C(N)=O)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide?
The InChIKey is NABLENYIVPZWGZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19F3N4O4S/c1-12-18(20(27)30)19(16-8-7-13(11-26)9-17(16)34(3,32)33)28(2)21(31)29(12)15-6-4-5-14(10-15)22(23,24)25/h4-10,19H,1-3H3,(H2,27,30)/t19-/m1/s1.
What are the key properties of (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide?
(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide has a molecular weight of 492.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide is sourced from PubChem (CID 122549152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).