methyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate

C9H10FN3O5 — CID 58503444

IUPACmethyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate
SMILESCOC(=O)C(N)CC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C9H10FN3O5/c1-18-8(16)5(11)2-6(14)13-3-4(10)7(15)12-9(13)17/h3,5H,2,11H2,1H3,(H,12,15,17)
InChIKeyDRVVCEVOFAMAOK-UHFFFAOYSA-N
MW259.19 g/mol
LogP-1.79
Rot. Bonds3

About methyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate

methyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate (PubChem CID 58503444) has the molecular formula C9H10FN3O5 and a molecular weight of 259.19 g/mol. Its IUPAC name is methyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate
PubChem CID58503444
Molecular FormulaC9H10FN3O5
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Namemethyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate
SMILESCOC(=O)C(N)CC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C9H10FN3O5/c1-18-8(16)5(11)2-6(14)13-3-4(10)7(15)12-9(13)17/h3,5H,2,11H2,1H3,(H,12,15,17)
InChIKeyDRVVCEVOFAMAOK-UHFFFAOYSA-N
XLogP-1.79
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate?
The IUPAC name of methyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate (CID 58503444) is methyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate?
The canonical SMILES for methyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate is COC(=O)C(N)CC(=O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate?
The InChIKey is DRVVCEVOFAMAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O5/c1-18-8(16)5(11)2-6(14)13-3-4(10)7(15)12-9(13)17/h3,5H,2,11H2,1H3,(H,12,15,17).
What are the key properties of methyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate?
methyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate has a molecular weight of 259.19 g/mol, XLogP of -1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 58503444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).