3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid

C12H9FN2O4 — CID 165435259

IUPAC3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C12H9FN2O4/c13-9-4-2-1-3-7(9)6-15-10(16)8(11(17)18)5-14-12(15)19/h1-5H,6H2,(H,14,19)(H,17,18)
InChIKeyDPEJVNVOSXMEQP-UHFFFAOYSA-N
MW264.21 g/mol
LogP0.42
Rot. Bonds3

About 3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid

3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 165435259) has the molecular formula C12H9FN2O4 and a molecular weight of 264.21 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
PubChem CID165435259
Molecular FormulaC12H9FN2O4
Molecular Weight264.21 g/mol
Exact Mass264.05
IUPAC Name3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C12H9FN2O4/c13-9-4-2-1-3-7(9)6-15-10(16)8(11(17)18)5-14-12(15)19/h1-5H,6H2,(H,14,19)(H,17,18)
InChIKeyDPEJVNVOSXMEQP-UHFFFAOYSA-N
XLogP0.42
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid (CID 165435259) is 3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid is O=C(O)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is DPEJVNVOSXMEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O4/c13-9-4-2-1-3-7(9)6-15-10(16)8(11(17)18)5-14-12(15)19/h1-5H,6H2,(H,14,19)(H,17,18).
What are the key properties of 3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid?
3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 264.21 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 165435259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).