2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one

C22H24N4O4S — CID 136850379

IUPAC2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CC[C@H](c2nc(-c3ccncc3)cc(=O)[nH]2)C1
InChIInChI=1S/C22H24N4O4S/c1-14-10-19(30-3)20(11-15(14)2)31(28,29)26-9-6-17(13-26)22-24-18(12-21(27)25-22)16-4-7-23-8-5-16/h4-5,7-8,10-12,17H,6,9,13H2,1-3H3,(H,24,25,27)/t17-/m0/s1
InChIKeyRDXYFTFLDXIQTB-KRWDZBQOSA-N
MW440.53 g/mol
LogP2.64
Rot. Bonds5

About 2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one

2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 136850379) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID136850379
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CC[C@H](c2nc(-c3ccncc3)cc(=O)[nH]2)C1
InChIInChI=1S/C22H24N4O4S/c1-14-10-19(30-3)20(11-15(14)2)31(28,29)26-9-6-17(13-26)22-24-18(12-21(27)25-22)16-4-7-23-8-5-16/h4-5,7-8,10-12,17H,6,9,13H2,1-3H3,(H,24,25,27)/t17-/m0/s1
InChIKeyRDXYFTFLDXIQTB-KRWDZBQOSA-N
XLogP2.64
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084274
2-[(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136850595
2-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881616
tert-butyl 4-(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate
CID 136881552
2-[(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 137090413
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850333
4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]pyridine
CID 99844527
2-[1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881629
2-[(3R)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]pyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136763979
4-(4-fluorophenyl)sulfonyl-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 90589892
2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136881151
2-[1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136881578

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one (CID 136850379) is 2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one is COc1cc(C)c(C)cc1S(=O)(=O)N1CC[C@H](c2nc(-c3ccncc3)cc(=O)[nH]2)C1.
What is the InChIKey of 2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is RDXYFTFLDXIQTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-14-10-19(30-3)20(11-15(14)2)31(28,29)26-9-6-17(13-26)22-24-18(12-21(27)25-22)16-4-7-23-8-5-16/h4-5,7-8,10-12,17H,6,9,13H2,1-3H3,(H,24,25,27)/t17-/m0/s1.
What are the key properties of 2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 440.53 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2-methoxy-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136850379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).