methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate

C6H5FN2O4 — CID 130013761

IUPACmethyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate
SMILESCOC(=O)n1c(=O)[nH]cc(F)c1=O
InChIInChI=1S/C6H5FN2O4/c1-13-6(12)9-4(10)3(7)2-8-5(9)11/h2H,1H3,(H,8,11)
InChIKeyOPTSYBAESNKXQD-UHFFFAOYSA-N
MW188.11 g/mol
LogP-0.71
Rot. Bonds

About methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate

methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate (PubChem CID 130013761) has the molecular formula C6H5FN2O4 and a molecular weight of 188.11 g/mol. Its IUPAC name is methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate
PubChem CID130013761
Molecular FormulaC6H5FN2O4
Molecular Weight188.11 g/mol
Exact Mass188.02
IUPAC Namemethyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate
SMILESCOC(=O)n1c(=O)[nH]cc(F)c1=O
InChIInChI=1S/C6H5FN2O4/c1-13-6(12)9-4(10)3(7)2-8-5(9)11/h2H,1H3,(H,8,11)
InChIKeyOPTSYBAESNKXQD-UHFFFAOYSA-N
XLogP-0.71
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.11
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate?
The IUPAC name of methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate (CID 130013761) is methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate?
The canonical SMILES for methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate is COC(=O)n1c(=O)[nH]cc(F)c1=O.
What is the InChIKey of methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate?
The InChIKey is OPTSYBAESNKXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2O4/c1-13-6(12)9-4(10)3(7)2-8-5(9)11/h2H,1H3,(H,8,11).
What are the key properties of methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate?
methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate has a molecular weight of 188.11 g/mol, XLogP of -0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-3-carboxylate is sourced from PubChem (CID 130013761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).