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

C28H28F4N4O7 — CID 86617478

IUPAC7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(O)c(=O)n(CC3COCCN3Cc3ccccc3)c(=O)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C26H27FN4O5.C2HF3O2/c27-20-8-6-19(7-9-20)15-29-10-11-30-22(24(29)33)23(32)25(34)31(26(30)35)16-21-17-36-13-12-28(21)14-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-9,21,32H,10-17H2;(H,6,7)
InChIKeyLVLUJUGUWXDGPI-UHFFFAOYSA-N
MW608.55 g/mol
LogP2.05
Rot. Bonds6

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

7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid (PubChem CID 86617478) has the molecular formula C28H28F4N4O7 and a molecular weight of 608.55 g/mol. Its IUPAC name is 7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid
PubChem CID86617478
Molecular FormulaC28H28F4N4O7
Molecular Weight608.55 g/mol
Exact Mass608.19
IUPAC Name7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(O)c(=O)n(CC3COCCN3Cc3ccccc3)c(=O)n2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C26H27FN4O5.C2HF3O2/c27-20-8-6-19(7-9-20)15-29-10-11-30-22(24(29)33)23(32)25(34)31(26(30)35)16-21-17-36-13-12-28(21)14-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-9,21,32H,10-17H2;(H,6,7)
InChIKeyLVLUJUGUWXDGPI-UHFFFAOYSA-N
XLogP2.05
TPSA134.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.55
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid (CID 86617478) is 7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2c(O)c(=O)n(CC3COCCN3Cc3ccccc3)c(=O)n2CCN1Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid?
The InChIKey is LVLUJUGUWXDGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5.C2HF3O2/c27-20-8-6-19(7-9-20)15-29-10-11-30-22(24(29)33)23(32)25(34)31(26(30)35)16-21-17-36-13-12-28(21)14-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-9,21,32H,10-17H2;(H,6,7).
What are the key properties of 7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid?
7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid has a molecular weight of 608.55 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-benzylmorpholin-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86617478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).