2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C24H22F3N3O8S2 — CID 58133775

IUPAC2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCO)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(S(C)(=O)=O)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N3O8S2/c1-14-20(22(32)38-10-9-31)21(18-8-7-15(13-28)11-19(18)39(2,34)35)30(40(3,36)37)23(33)29(14)17-6-4-5-16(12-17)24(25,26)27/h4-8,11-12,21,31H,9-10H2,1-3H3/t21-/m1/s1
InChIKeyYUDZKTXXZOBMQS-OAQYLSRUSA-N
MW601.58 g/mol
LogP2.73
Rot. Bonds7

About 2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 58133775) has the molecular formula C24H22F3N3O8S2 and a molecular weight of 601.58 g/mol. Its IUPAC name is 2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
PubChem CID58133775
Molecular FormulaC24H22F3N3O8S2
Molecular Weight601.58 g/mol
Exact Mass601.08
IUPAC Name2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCO)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(S(C)(=O)=O)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N3O8S2/c1-14-20(22(32)38-10-9-31)21(18-8-7-15(13-28)11-19(18)39(2,34)35)30(40(3,36)37)23(33)29(14)17-6-4-5-16(12-17)24(25,26)27/h4-8,11-12,21,31H,9-10H2,1-3H3/t21-/m1/s1
InChIKeyYUDZKTXXZOBMQS-OAQYLSRUSA-N
XLogP2.73
TPSA162.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.58
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide
CID 122549152
2-[(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(2-hydroxyethyl)acetamide
CID 66602099
4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-2-oxo-3-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 74930637
2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 59411330
(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
CID 42642582
2-[(4R)-4-(4-cyano-2-methylsulfonylphenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetamide
CID 58133835
(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(2-cyanophenyl)sulfonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 66647460
2-hydroxyethyl 4-(4-cyanophenyl)-3-[8-[8-[4-(4-cyanophenyl)-5-(2-hydroxyethoxycarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 11629504
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
(4S)-4-(4-cyano-2-methylsulfonylphenyl)-3-(4-hydroxypiperidine-1-carbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 70254550

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The IUPAC name of 2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 58133775) is 2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCO)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(S(C)(=O)=O)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The InChIKey is YUDZKTXXZOBMQS-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22F3N3O8S2/c1-14-20(22(32)38-10-9-31)21(18-8-7-15(13-28)11-19(18)39(2,34)35)30(40(3,36)37)23(33)29(14)17-6-4-5-16(12-17)24(25,26)27/h4-8,11-12,21,31H,9-10H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 601.58 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (4S)-4-(4-cyano-2-methylsulfonylphenyl)-6-methyl-3-methylsulfonyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 58133775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).