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

C19H20FN3O4S — CID 54676801

IUPAC2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESO=C1c2c(O)c(=O)n(C3CCSCC3)c(=O)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C19H20FN3O4S/c20-13-3-1-12(2-4-13)11-21-7-8-22-15(17(21)25)16(24)18(26)23(19(22)27)14-5-9-28-10-6-14/h1-4,14,24H,5-11H2
InChIKeyJXQOVBUWEBPESQ-UHFFFAOYSA-N
MW405.45 g/mol
LogP1.58
Rot. Bonds3

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

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 54676801) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID54676801
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC Name2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESO=C1c2c(O)c(=O)n(C3CCSCC3)c(=O)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C19H20FN3O4S/c20-13-3-1-12(2-4-13)11-21-7-8-22-15(17(21)25)16(24)18(26)23(19(22)27)14-5-9-28-10-6-14/h1-4,14,24H,5-11H2
InChIKeyJXQOVBUWEBPESQ-UHFFFAOYSA-N
XLogP1.58
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
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
Methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanyl-butanoate
CID 54678894
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-thiochroman-4-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54680889
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 54676801) is 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is O=C1c2c(O)c(=O)n(C3CCSCC3)c(=O)n2CCN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is JXQOVBUWEBPESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c20-13-3-1-12(2-4-13)11-21-7-8-22-15(17(21)25)16(24)18(26)23(19(22)27)14-5-9-28-10-6-14/h1-4,14,24H,5-11H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione has a molecular weight of 405.45 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(thian-4-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is sourced from PubChem (CID 54676801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).