6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione

C12H10N3O2+ — CID 157268958

IUPAC6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESC#Cc1ccc[n+](Cc2cc(=O)[nH]c(=O)[nH]2)c1
InChIInChI=1S/C12H9N3O2/c1-2-9-4-3-5-15(7-9)8-10-6-11(16)14-12(17)13-10/h1,3-7H,8H2,(H-,13,14,16,17)/p+1
InChIKeyOQTFYTMTNZMGAH-UHFFFAOYSA-O
MW228.23 g/mol
LogP-0.62
Rot. Bonds2

About 6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione

6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 157268958) has the molecular formula C12H10N3O2+ and a molecular weight of 228.23 g/mol. Its IUPAC name is 6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID157268958
Molecular FormulaC12H10N3O2+
Molecular Weight228.23 g/mol
Exact Mass228.08
IUPAC Name6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESC#Cc1ccc[n+](Cc2cc(=O)[nH]c(=O)[nH]2)c1
InChIInChI=1S/C12H9N3O2/c1-2-9-4-3-5-15(7-9)8-10-6-11(16)14-12(17)13-10/h1,3-7H,8H2,(H-,13,14,16,17)/p+1
InChIKeyOQTFYTMTNZMGAH-UHFFFAOYSA-O
XLogP-0.62
TPSA69.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-2-(3-pyridinyl)-4-pyrimidinol
CID 135439676
(5Z)-5-(pyridin-4-ylmethylidene)imidazolidine-2,4-dione
CID 5916342
3-[(3-Pyridylmethyl)amino]-5-ethyl-6-methylpyridin-2(1H)-one
CID 454347
1-Prop-2-enyl-5-[1-(3-pyridinylmethylamino)ethylidene]-1,3-diazinane-2,4,6-trione
CID 1397692
5-nitro-6-[2-(3-pyridinyl)vinyl]-2,4(1H,3H)-pyrimidinedione
CID 5739814
1-{2-[(aminocarbonyl)amino]-2-oxoethyl}-3-[(E)-(hydroxyimino)methyl]pyridinium
CID 56642879
1-Acetyl-3-(pyridin-3-yl)methylene-piperazine-2,5-dione
CID 2826306
3-amino-6-methyl-5-pyridin-4-yl-1H-pyridin-2-one
CID 12799333
4-[(E)-(Hydroxyimino)methyl]-1-{2-oxo-2-[(phenylcarbamoyl)amino]ethyl}pyridin-1-ium
CID 135867650
5-(3-Pyridinylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 250866
5-nitro-6-[(E)-2-pyridin-3-ylvinyl]pyrimidine-2,4(1H,3H)-dione
CID 6227946
2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 45280789

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione (CID 157268958) is 6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione is C#Cc1ccc[n+](Cc2cc(=O)[nH]c(=O)[nH]2)c1.
What is the InChIKey of 6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is OQTFYTMTNZMGAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9N3O2/c1-2-9-4-3-5-15(7-9)8-10-6-11(16)14-12(17)13-10/h1,3-7H,8H2,(H-,13,14,16,17)/p+1.
What are the key properties of 6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione?
6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 228.23 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethynylpyridin-1-ium-1-yl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157268958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).