1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile

C11H9N4O2+ — CID 1211445

IUPAC1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile
SMILESN#Cc1ccc[n+](Cc2cc(=O)[nH]c(=O)[nH]2)c1
InChIInChI=1S/C11H8N4O2/c12-5-8-2-1-3-15(6-8)7-9-4-10(16)14-11(17)13-9/h1-4,6H,7H2,(H-,13,14,16,17)/p+1
InChIKeyGJNIMKRNYJGDCK-UHFFFAOYSA-O
MW229.22 g/mol
LogP-0.73
Rot. Bonds2

About 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile

1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile (PubChem CID 1211445) has the molecular formula C11H9N4O2+ and a molecular weight of 229.22 g/mol. Its IUPAC name is 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile
PubChem CID1211445
Molecular FormulaC11H9N4O2+
Molecular Weight229.22 g/mol
Exact Mass229.07
IUPAC Name1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile
SMILESN#Cc1ccc[n+](Cc2cc(=O)[nH]c(=O)[nH]2)c1
InChIInChI=1S/C11H8N4O2/c12-5-8-2-1-3-15(6-8)7-9-4-10(16)14-11(17)13-9/h1-4,6H,7H2,(H-,13,14,16,17)/p+1
InChIKeyGJNIMKRNYJGDCK-UHFFFAOYSA-O
XLogP-0.73
TPSA93.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile?
The IUPAC name of 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile (CID 1211445) is 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile is N#Cc1ccc[n+](Cc2cc(=O)[nH]c(=O)[nH]2)c1.
What is the InChIKey of 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile?
The InChIKey is GJNIMKRNYJGDCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H8N4O2/c12-5-8-2-1-3-15(6-8)7-9-4-10(16)14-11(17)13-9/h1-4,6H,7H2,(H-,13,14,16,17)/p+1.
What are the key properties of 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile?
1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile has a molecular weight of 229.22 g/mol, XLogP of -0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 1211445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).