2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid

C13H11FN2O4 — CID 115461186

IUPAC2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C13H11FN2O4/c14-10-7-16(13(20)15-12(10)19)6-9-4-2-1-3-8(9)5-11(17)18/h1-4,7H,5-6H2,(H,17,18)(H,15,19,20)
InChIKeyHUMUKGZZTSJUAZ-UHFFFAOYSA-N
MW278.24 g/mol
LogP0.35
Rot. Bonds4

About 2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid

2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid (PubChem CID 115461186) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid
PubChem CID115461186
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Name2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C13H11FN2O4/c14-10-7-16(13(20)15-12(10)19)6-9-4-2-1-3-8(9)5-11(17)18/h1-4,7H,5-6H2,(H,17,18)(H,15,19,20)
InChIKeyHUMUKGZZTSJUAZ-UHFFFAOYSA-N
XLogP0.35
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid (CID 115461186) is 2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1Cn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is HUMUKGZZTSJUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c14-10-7-16(13(20)15-12(10)19)6-9-4-2-1-3-8(9)5-11(17)18/h1-4,7H,5-6H2,(H,17,18)(H,15,19,20).
What are the key properties of 2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid?
2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid has a molecular weight of 278.24 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 115461186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).