2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid

C18H18FN3O5 — CID 58476788

IUPAC2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid
SMILESO=C(O)CN1CCn2c(nc(C(=O)CCc3ccc(F)cc3)c(O)c2=O)C1
InChIInChI=1S/C18H18FN3O5/c19-12-4-1-11(2-5-12)3-6-13(23)16-17(26)18(27)22-8-7-21(10-15(24)25)9-14(22)20-16/h1-2,4-5,26H,3,6-10H2,(H,24,25)
InChIKeyYKFIYHURVQUQPG-UHFFFAOYSA-N
MW375.36 g/mol
LogP0.80
Rot. Bonds6

About 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid

2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid (PubChem CID 58476788) has the molecular formula C18H18FN3O5 and a molecular weight of 375.36 g/mol. Its IUPAC name is 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid
PubChem CID58476788
Molecular FormulaC18H18FN3O5
Molecular Weight375.36 g/mol
Exact Mass375.12
IUPAC Name2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid
SMILESO=C(O)CN1CCn2c(nc(C(=O)CCc3ccc(F)cc3)c(O)c2=O)C1
InChIInChI=1S/C18H18FN3O5/c19-12-4-1-11(2-5-12)3-6-13(23)16-17(26)18(27)22-8-7-21(10-15(24)25)9-14(22)20-16/h1-2,4-5,26H,3,6-10H2,(H,24,25)
InChIKeyYKFIYHURVQUQPG-UHFFFAOYSA-N
XLogP0.80
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid?
The IUPAC name of 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid (CID 58476788) is 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid is O=C(O)CN1CCn2c(nc(C(=O)CCc3ccc(F)cc3)c(O)c2=O)C1.
What is the InChIKey of 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid?
The InChIKey is YKFIYHURVQUQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5/c19-12-4-1-11(2-5-12)3-6-13(23)16-17(26)18(27)22-8-7-21(10-15(24)25)9-14(22)20-16/h1-2,4-5,26H,3,6-10H2,(H,24,25).
What are the key properties of 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid?
2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid has a molecular weight of 375.36 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid is sourced from PubChem (CID 58476788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).