(2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate

C12H12FN3O6 — CID 91535317

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate
SMILESO=C(CCCn1cc(F)c(=O)[nH]c1=O)On1c(O)ccc1O
InChIInChI=1S/C12H12FN3O6/c13-7-6-15(12(21)14-11(7)20)5-1-2-10(19)22-16-8(17)3-4-9(16)18/h3-4,6,17-18H,1-2,5H2,(H,14,20,21)
InChIKeyJSOWKPMUMWBENP-UHFFFAOYSA-N
MW313.24 g/mol
LogP-0.68
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate

(2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate (PubChem CID 91535317) has the molecular formula C12H12FN3O6 and a molecular weight of 313.24 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate
PubChem CID91535317
Molecular FormulaC12H12FN3O6
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate
SMILESO=C(CCCn1cc(F)c(=O)[nH]c1=O)On1c(O)ccc1O
InChIInChI=1S/C12H12FN3O6/c13-7-6-15(12(21)14-11(7)20)5-1-2-10(19)22-16-8(17)3-4-9(16)18/h3-4,6,17-18H,1-2,5H2,(H,14,20,21)
InChIKeyJSOWKPMUMWBENP-UHFFFAOYSA-N
XLogP-0.68
TPSA126.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
N-[5-(2,5-dihydroxypyrrol-1-yl)pentyl]-5-fluoro-2,4-dioxopyrimidine-1-carboxamide
CID 54505583
(2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
CID 90873769
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498
(2,5-Dihydroxypyrrol-1-yl) 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
CID 123881721
(2,5-Dihydroxypyrrol-1-yl) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate
CID 123963877
(2,5-Dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]butanoate
CID 53697571
(2,5-Dihydroxypyrrol-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 53710762
4-(2,5-Dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid
CID 57251722
3-(2,5-Dihydroxypyrrol-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 90923391

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate (CID 91535317) is (2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate is O=C(CCCn1cc(F)c(=O)[nH]c1=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate?
The InChIKey is JSOWKPMUMWBENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O6/c13-7-6-15(12(21)14-11(7)20)5-1-2-10(19)22-16-8(17)3-4-9(16)18/h3-4,6,17-18H,1-2,5H2,(H,14,20,21).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate has a molecular weight of 313.24 g/mol, XLogP of -0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate is sourced from PubChem (CID 91535317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).