2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one

C21H24FN3O6S — CID 58136257

IUPAC2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one
SMILESCC(=O)N1CCCC1c1nc(C(=O)CCc2ccc(F)cc2S(C)(=O)=O)c(O)c(=O)n1C
InChIInChI=1S/C21H24FN3O6S/c1-12(26)25-10-4-5-15(25)20-23-18(19(28)21(29)24(20)2)16(27)9-7-13-6-8-14(22)11-17(13)32(3,30)31/h6,8,11,15,28H,4-5,7,9-10H2,1-3H3
InChIKeyGQQOBTNPPOLXKN-UHFFFAOYSA-N
MW465.50 g/mol
LogP1.53
Rot. Bonds6

About 2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one

2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one (PubChem CID 58136257) has the molecular formula C21H24FN3O6S and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one
PubChem CID58136257
Molecular FormulaC21H24FN3O6S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one
SMILESCC(=O)N1CCCC1c1nc(C(=O)CCc2ccc(F)cc2S(C)(=O)=O)c(O)c(=O)n1C
InChIInChI=1S/C21H24FN3O6S/c1-12(26)25-10-4-5-15(25)20-23-18(19(28)21(29)24(20)2)16(27)9-7-13-6-8-14(22)11-17(13)32(3,30)31/h6,8,11,15,28H,4-5,7,9-10H2,1-3H3
InChIKeyGQQOBTNPPOLXKN-UHFFFAOYSA-N
XLogP1.53
TPSA126.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one
CID 58136209
2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide
CID 58136281
2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one
CID 58476929
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
CID 54748220
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]pyrimidine-4-carboxamide
CID 54712010
3-(2,5-difluorophenyl)-1-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 71886897
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
9-ethyl-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-3-hydroxy-4-oxo-9-propyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 143464558
N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-[1-(pyridazine-3-carbonyl)pyrrolidin-2-yl]pyrimidine-4-carboxamide
CID 54712024
1-[2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 118220649
2-(2-aminopropan-2-yl)-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one;N-[2-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]acetamide
CID 158295423
tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 159138080

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one?
The IUPAC name of 2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one (CID 58136257) is 2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one is CC(=O)N1CCCC1c1nc(C(=O)CCc2ccc(F)cc2S(C)(=O)=O)c(O)c(=O)n1C.
What is the InChIKey of 2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one?
The InChIKey is GQQOBTNPPOLXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O6S/c1-12(26)25-10-4-5-15(25)20-23-18(19(28)21(29)24(20)2)16(27)9-7-13-6-8-14(22)11-17(13)32(3,30)31/h6,8,11,15,28H,4-5,7,9-10H2,1-3H3.
What are the key properties of 2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one?
2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one has a molecular weight of 465.50 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one is sourced from PubChem (CID 58136257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).