2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one

C19H22FN3O5S — CID 58476929

IUPAC2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one
SMILESCN1Cn2c(nc(C(=O)CCc3ccc(F)cc3S(C)(=O)=O)c(O)c2=O)C1(C)C
InChIInChI=1S/C19H22FN3O5S/c1-19(2)18-21-15(16(25)17(26)23(18)10-22(19)3)13(24)8-6-11-5-7-12(20)9-14(11)29(4,27)28/h5,7,9,25H,6,8,10H2,1-4H3
InChIKeyWYZDRQQCMRYZEM-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.45
Rot. Bonds5

About 2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one

2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one (PubChem CID 58476929) has the molecular formula C19H22FN3O5S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one
PubChem CID58476929
Molecular FormulaC19H22FN3O5S
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC Name2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one
SMILESCN1Cn2c(nc(C(=O)CCc3ccc(F)cc3S(C)(=O)=O)c(O)c2=O)C1(C)C
InChIInChI=1S/C19H22FN3O5S/c1-19(2)18-21-15(16(25)17(26)23(18)10-22(19)3)13(24)8-6-11-5-7-12(20)9-14(11)29(4,27)28/h5,7,9,25H,6,8,10H2,1-4H3
InChIKeyWYZDRQQCMRYZEM-UHFFFAOYSA-N
XLogP1.45
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-acetylpyrrolidin-2-yl)-6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one
CID 58136257
6-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-5-hydroxy-3-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-one
CID 58136209
8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 58476803
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(2-oxo-2-pyrrolidin-1-ylethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 58476887
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-(4-acetylpiperazin-1-yl)sulfonyl-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 58877951
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-[(4-methyl-1,3-oxazol-2-yl)methyl]-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 58476870
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
CID 54748220
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide
CID 154436394
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-methylsulfonyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698279
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8,9-dimethyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 58476882
N-[[2-(4-acetylpiperazin-1-yl)sulfonyl-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877910

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one?
The IUPAC name of 2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one (CID 58476929) is 2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one?
The canonical SMILES for 2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one is CN1Cn2c(nc(C(=O)CCc3ccc(F)cc3S(C)(=O)=O)c(O)c2=O)C1(C)C.
What is the InChIKey of 2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one?
The InChIKey is WYZDRQQCMRYZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5S/c1-19(2)18-21-15(16(25)17(26)23(18)10-22(19)3)13(24)8-6-11-5-7-12(20)9-14(11)29(4,27)28/h5,7,9,25H,6,8,10H2,1-4H3.
What are the key properties of 2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one?
2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one has a molecular weight of 423.47 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-2-methylsulfonylphenyl)propanoyl]-3-hydroxy-7,8,8-trimethyl-6H-imidazo[1,5-a]pyrimidin-4-one is sourced from PubChem (CID 58476929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).