7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

C21H23FN4O5 — CID 54678891

IUPAC7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCC(=O)N1CCCC(n2c(=O)c(O)c3n(c2=O)CCN(Cc2ccc(F)cc2)C3=O)C1
InChIInChI=1S/C21H23FN4O5/c1-13(27)23-8-2-3-16(12-23)26-20(30)18(28)17-19(29)24(9-10-25(17)21(26)31)11-14-4-6-15(22)7-5-14/h4-7,16,28H,2-3,8-12H2,1H3
InChIKeyJABNZCOSRUULGF-UHFFFAOYSA-N
MW430.44 g/mol
LogP0.69
Rot. Bonds3

About 7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 54678891) has the molecular formula C21H23FN4O5 and a molecular weight of 430.44 g/mol. Its IUPAC name is 7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID54678891
Molecular FormulaC21H23FN4O5
Molecular Weight430.44 g/mol
Exact Mass430.17
IUPAC Name7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCC(=O)N1CCCC(n2c(=O)c(O)c3n(c2=O)CCN(Cc2ccc(F)cc2)C3=O)C1
InChIInChI=1S/C21H23FN4O5/c1-13(27)23-8-2-3-16(12-23)26-20(30)18(28)17-19(29)24(9-10-25(17)21(26)31)11-14-4-6-15(22)7-5-14/h4-7,16,28H,2-3,8-12H2,1H3
InChIKeyJABNZCOSRUULGF-UHFFFAOYSA-N
XLogP0.69
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54684198
3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethyl)-9aH-pyrido[1,2-a]pyrimidin-2-one
CID 137636868
2-[(4-Fluorophenyl)methyl]-9-hydroxy-7-tetrahydrothiopyran-4-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54676801
2-[(3-Chloro-4-fluoro-phenyl)methyl]-9-hydroxy-7-isopropyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54677949
2-[(4-Fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54678887
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54680884
2-[(2-Chloro-4-fluoro-phenyl)methyl]-9-hydroxy-7-isopropyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54681839
2-[(4-Fluorophenyl)methyl]-9-hydroxy-7-[(1-morpholinocyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54681857
7-[3-(Dibutylamino)propyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54683920
7-Cyclohexyl-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54683958
2-[(4-Fluorophenyl)methyl]-9-hydroxy-7-tetrahydropyran-4-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54683959
N-[6-[(4-fluorophenyl)methyl]-4-hydroxy-2-methyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-1-yl]-N-methyl-acetamide
CID 54684489

Frequently Asked Questions

What is the IUPAC name of 7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of 7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 54678891) is 7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.
What is the SMILES notation for 7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for 7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is CC(=O)N1CCCC(n2c(=O)c(O)c3n(c2=O)CCN(Cc2ccc(F)cc2)C3=O)C1.
What is the InChIKey of 7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is JABNZCOSRUULGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O5/c1-13(27)23-8-2-3-16(12-23)26-20(30)18(28)17-19(29)24(9-10-25(17)21(26)31)11-14-4-6-15(22)7-5-14/h4-7,16,28H,2-3,8-12H2,1H3.
What are the key properties of 7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione has a molecular weight of 430.44 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-acetylpiperidin-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is sourced from PubChem (CID 54678891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).