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

C20H22FN3O5 — CID 54678887

IUPAC2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESO=C1c2c(O)c(=O)n(C3CCC(O)CC3)c(=O)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C20H22FN3O5/c21-13-3-1-12(2-4-13)11-22-9-10-23-16(18(22)27)17(26)19(28)24(20(23)29)14-5-7-15(25)8-6-14/h1-4,14-15,25-26H,5-11H2
InChIKeyZFIMEJVZPXLXPJ-UHFFFAOYSA-N
MW403.41 g/mol
LogP0.99
Rot. Bonds3

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

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 54678887) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID54678887
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Name2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESO=C1c2c(O)c(=O)n(C3CCC(O)CC3)c(=O)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C20H22FN3O5/c21-13-3-1-12(2-4-13)11-22-9-10-23-16(18(22)27)17(26)19(28)24(20(23)29)14-5-7-15(25)8-6-14/h1-4,14-15,25-26H,5-11H2
InChIKeyZFIMEJVZPXLXPJ-UHFFFAOYSA-N
XLogP0.99
TPSA104.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(1-Acetyl-3-piperidyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54678891
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-[(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
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54685065
4-[2-[Benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-isopropyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54685081
7-(1-Benzyl-2-oxo-azepan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54685082
2-[(4-Fluorophenyl)methyl]-9-hydroxy-7-methyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692274
2-[(4-Fluorophenyl)methyl]-9-hydroxy-7-isopropyl-4-[2-[methoxy(methyl)amino]ethyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692278
7-(Cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-6-thioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 54692279

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 54678887) is 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is O=C1c2c(O)c(=O)n(C3CCC(O)CC3)c(=O)n2CCN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is ZFIMEJVZPXLXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5/c21-13-3-1-12(2-4-13)11-22-9-10-23-16(18(22)27)17(26)19(28)24(20(23)29)14-5-7-15(25)8-6-14/h1-4,14-15,25-26H,5-11H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione has a molecular weight of 403.41 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is sourced from PubChem (CID 54678887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).