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

C17H17FN4O5 — CID 54684203

IUPAC2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid
SMILESO=C(O)CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1
InChIInChI=1S/C17H17FN4O5/c18-11-3-1-10(2-4-11)7-19-16(26)14-15(25)17(27)22-6-5-21(9-13(23)24)8-12(22)20-14/h1-4,25H,5-9H2,(H,19,26)(H,23,24)
InChIKeyUGZAIKZIXFRYHQ-UHFFFAOYSA-N
MW376.34 g/mol
LogP-0.08
Rot. Bonds5

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

2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid (PubChem CID 54684203) has the molecular formula C17H17FN4O5 and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid
PubChem CID54684203
Molecular FormulaC17H17FN4O5
Molecular Weight376.34 g/mol
Exact Mass376.12
IUPAC Name2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid
SMILESO=C(O)CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1
InChIInChI=1S/C17H17FN4O5/c18-11-3-1-10(2-4-11)7-19-16(26)14-15(25)17(27)22-6-5-21(9-13(23)24)8-12(22)20-14/h1-4,25H,5-9H2,(H,19,26)(H,23,24)
InChIKeyUGZAIKZIXFRYHQ-UHFFFAOYSA-N
XLogP-0.08
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid (CID 54684203) is 2-[2-[(4-fluorophenyl)methylcarbamoyl]-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-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylcarbamoyl]-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)NCc3ccc(F)cc3)c(O)c2=O)C1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid?
The InChIKey is UGZAIKZIXFRYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O5/c18-11-3-1-10(2-4-11)7-19-16(26)14-15(25)17(27)22-6-5-21(9-13(23)24)8-12(22)20-14/h1-4,25H,5-9H2,(H,19,26)(H,23,24).
What are the key properties of 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid?
2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid has a molecular weight of 376.34 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid is sourced from PubChem (CID 54684203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).