2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide

C20H21FN4O5 — CID 58476832

IUPAC2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCN(C)C(=O)C(=O)N1CCn2c(nc(C(=O)CCc3ccc(F)cc3)c(O)c2=O)C1
InChIInChI=1S/C20H21FN4O5/c1-23(2)19(29)20(30)24-9-10-25-15(11-24)22-16(17(27)18(25)28)14(26)8-5-12-3-6-13(21)7-4-12/h3-4,6-7,27H,5,8-11H2,1-2H3
InChIKeyXEKZWGGRXMIDAS-UHFFFAOYSA-N
MW416.41 g/mol
LogP0.33
Rot. Bonds4

About 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide

2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 58476832) has the molecular formula C20H21FN4O5 and a molecular weight of 416.41 g/mol. Its IUPAC name is 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID58476832
Molecular FormulaC20H21FN4O5
Molecular Weight416.41 g/mol
Exact Mass416.15
IUPAC Name2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCN(C)C(=O)C(=O)N1CCn2c(nc(C(=O)CCc3ccc(F)cc3)c(O)c2=O)C1
InChIInChI=1S/C20H21FN4O5/c1-23(2)19(29)20(30)24-9-10-25-15(11-24)22-16(17(27)18(25)28)14(26)8-5-12-3-6-13(21)7-4-12/h3-4,6-7,27H,5,8-11H2,1-2H3
InChIKeyXEKZWGGRXMIDAS-UHFFFAOYSA-N
XLogP0.33
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
CID 54698311
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8,9-dimethyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 58476882
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
8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 58476803
N'-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 58063654
N'-[(6S,10S)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 158001763
N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 158001766
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
7-(dimethylamino)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(3-methyl-2-oxoimidazolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 147940651
9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686291
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide (CID 58476832) is 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide is CN(C)C(=O)C(=O)N1CCn2c(nc(C(=O)CCc3ccc(F)cc3)c(O)c2=O)C1.
What is the InChIKey of 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is XEKZWGGRXMIDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O5/c1-23(2)19(29)20(30)24-9-10-25-15(11-24)22-16(17(27)18(25)28)14(26)8-5-12-3-6-13(21)7-4-12/h3-4,6-7,27H,5,8-11H2,1-2H3.
What are the key properties of 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide?
2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 416.41 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 58476832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).