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

C18H20FN3O5 — CID 54692309

IUPAC2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-methoxypropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCOCC(C)n1c(=O)c(O)c2n(c1=O)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C18H20FN3O5/c1-11(10-27-2)22-17(25)15(23)14-16(24)20(7-8-21(14)18(22)26)9-12-3-5-13(19)6-4-12/h3-6,11,23H,7-10H2,1-2H3
InChIKeyJYJILUJILYHUJP-UHFFFAOYSA-N
MW377.37 g/mol
LogP0.72
Rot. Bonds5

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

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-methoxypropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 54692309) has the molecular formula C18H20FN3O5 and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-methoxypropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-methoxypropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID54692309
Molecular FormulaC18H20FN3O5
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-methoxypropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCOCC(C)n1c(=O)c(O)c2n(c1=O)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C18H20FN3O5/c1-11(10-27-2)22-17(25)15(23)14-16(24)20(7-8-21(14)18(22)26)9-12-3-5-13(19)6-4-12/h3-6,11,23H,7-10H2,1-2H3
InChIKeyJYJILUJILYHUJP-UHFFFAOYSA-N
XLogP0.72
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-methoxypropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-methoxypropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 54692309) is 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-methoxypropan-2-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-(1-methoxypropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-methoxypropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is COCC(C)n1c(=O)c(O)c2n(c1=O)CCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-methoxypropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is JYJILUJILYHUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5/c1-11(10-27-2)22-17(25)15(23)14-16(24)20(7-8-21(14)18(22)26)9-12-3-5-13(19)6-4-12/h3-6,11,23H,7-10H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-methoxypropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-methoxypropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione has a molecular weight of 377.37 g/mol, XLogP of 0.72, 5 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-(1-methoxypropan-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is sourced from PubChem (CID 54692309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).