9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one

C20H25FN4O5S — CID 58476854

IUPAC9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
SMILESCN(C)CC1c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n2CCN1S(C)(=O)=O
InChIInChI=1S/C20H25FN4O5S/c1-23(2)12-15-19-22-17(16(26)9-6-13-4-7-14(21)8-5-13)18(27)20(28)24(19)10-11-25(15)31(3,29)30/h4-5,7-8,15,27H,6,9-12H2,1-3H3
InChIKeyIHFCYXACVAAPLI-UHFFFAOYSA-N
MW452.51 g/mol
LogP0.78
Rot. Bonds7

About 9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one

9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one (PubChem CID 58476854) has the molecular formula C20H25FN4O5S and a molecular weight of 452.51 g/mol. Its IUPAC name is 9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
PubChem CID58476854
Molecular FormulaC20H25FN4O5S
Molecular Weight452.51 g/mol
Exact Mass452.15
IUPAC Name9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
SMILESCN(C)CC1c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n2CCN1S(C)(=O)=O
InChIInChI=1S/C20H25FN4O5S/c1-23(2)12-15-19-22-17(16(26)9-6-13-4-7-14(21)8-5-13)18(27)20(28)24(19)10-11-25(15)31(3,29)30/h4-5,7-8,15,27H,6,9-12H2,1-3H3
InChIKeyIHFCYXACVAAPLI-UHFFFAOYSA-N
XLogP0.78
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(4-methanesulfonyl-1-methylpiperazin-2-yl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677514
9-[[2-(dimethylsulfamoyl)acetyl]-methyl-amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54682240
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl(methylsulfonyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54682242
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-methylsulfonylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54709833
9-[dimethylsulfamoyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54709838
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7,7-trioxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide
CID 54684213
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-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677502
(9S)-9-[2-(dimethylsulfamoyl)-N-methylacetamido]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 54682241
(9S)-9-[(dimethylsulfamoyl)(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 54682245
(9R)-9-[2-(dimethylsulfamoyl)-N-methylacetamido]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 54709832
(9R)-9-[(dimethylsulfamoyl)(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 54709839

Frequently Asked Questions

What is the IUPAC name of 9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one (CID 58476854) is 9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one is CN(C)CC1c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n2CCN1S(C)(=O)=O.
What is the InChIKey of 9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one?
The InChIKey is IHFCYXACVAAPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O5S/c1-23(2)12-15-19-22-17(16(26)9-6-13-4-7-14(21)8-5-13)18(27)20(28)24(19)10-11-25(15)31(3,29)30/h4-5,7-8,15,27H,6,9-12H2,1-3H3.
What are the key properties of 9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one?
9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one has a molecular weight of 452.51 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(dimethylamino)methyl]-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8-methylsulfonyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 58476854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).