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

C13H14FN3O6 — CID 123963877

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate
SMILESO=C(CCCCn1cc(F)c(=O)[nH]c1=O)On1c(O)ccc1O
InChIInChI=1S/C13H14FN3O6/c14-8-7-16(13(22)15-12(8)21)6-2-1-3-11(20)23-17-9(18)4-5-10(17)19/h4-5,7,18-19H,1-3,6H2,(H,15,21,22)
InChIKeyYPWJSNPPCGBYAS-UHFFFAOYSA-N
MW327.27 g/mol
LogP-0.29
Rot. Bonds6

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

(2,5-dihydroxypyrrol-1-yl) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate (PubChem CID 123963877) has the molecular formula C13H14FN3O6 and a molecular weight of 327.27 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate
PubChem CID123963877
Molecular FormulaC13H14FN3O6
Molecular Weight327.27 g/mol
Exact Mass327.09
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate
SMILESO=C(CCCCn1cc(F)c(=O)[nH]c1=O)On1c(O)ccc1O
InChIInChI=1S/C13H14FN3O6/c14-8-7-16(13(22)15-12(8)21)6-2-1-3-11(20)23-17-9(18)4-5-10(17)19/h4-5,7,18-19H,1-3,6H2,(H,15,21,22)
InChIKeyYPWJSNPPCGBYAS-UHFFFAOYSA-N
XLogP-0.29
TPSA126.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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) 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91522402
(2,5-Dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate
CID 91535317
(2,5-Dihydroxypyrrol-1-yl) 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
CID 123881721
(2,5-Dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate
CID 54176926
(2,5-Dihydroxypyrrol-1-yl) 5-(methylamino)-5-oxopentanoate
CID 91009213
(2,5-Dihydroxypyrrol-1-yl) 5-oxo-5-(prop-2-enylamino)pentanoate
CID 91221904
(2,5-Dihydroxypyrrol-1-yl) 5-[(2-iodoacetyl)amino]pentanoate
CID 91326350
(2,5-Dihydroxypyrrol-1-yl) 5-(2,5-dioxopyrrol-1-yl)pentanoate
CID 91494409
(2,5-Dihydroxypyrrol-1-yl) 5-(ethylamino)-5-oxopentanoate
CID 123602628
(2,5-Dihydroxypyrrol-1-yl) 5-oxo-5-(propylamino)pentanoate
CID 123659598

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate (CID 123963877) is (2,5-dihydroxypyrrol-1-yl) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate is O=C(CCCCn1cc(F)c(=O)[nH]c1=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate?
The InChIKey is YPWJSNPPCGBYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O6/c14-8-7-16(13(22)15-12(8)21)6-2-1-3-11(20)23-17-9(18)4-5-10(17)19/h4-5,7,18-19H,1-3,6H2,(H,15,21,22).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate?
(2,5-dihydroxypyrrol-1-yl) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate has a molecular weight of 327.27 g/mol, XLogP of -0.29, 6 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) 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)pentanoate is sourced from PubChem (CID 123963877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).