5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile

C9H11N3O2 — CID 127043659

IUPAC5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile
SMILESN#CCCCCc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C9H11N3O2/c10-5-3-1-2-4-7-11-8(13)6-9(14)12-7/h6H,1-4H2,(H2,11,12,13,14)
InChIKeyLLTJDGKJIFDICK-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.71
Rot. Bonds4

About 5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile

5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile (PubChem CID 127043659) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile.

Molecular Properties

Compound Name5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile
PubChem CID127043659
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile
SMILESN#CCCCCc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C9H11N3O2/c10-5-3-1-2-4-7-11-8(13)6-9(14)12-7/h6H,1-4H2,(H2,11,12,13,14)
InChIKeyLLTJDGKJIFDICK-UHFFFAOYSA-N
XLogP0.71
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile?
The IUPAC name of 5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile (CID 127043659) is 5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile.
What is the SMILES notation for 5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile?
The canonical SMILES for 5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile is N#CCCCCc1nc(O)cc(=O)[nH]1.
What is the InChIKey of 5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile?
The InChIKey is LLTJDGKJIFDICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c10-5-3-1-2-4-7-11-8(13)6-9(14)12-7/h6H,1-4H2,(H2,11,12,13,14).
What are the key properties of 5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile?
5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile has a molecular weight of 193.21 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)pentanenitrile is sourced from PubChem (CID 127043659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).