3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid

C13H11N4O2+ — CID 123254181

IUPAC3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid
SMILESCC1=c2c(C(=O)O)cc(C)nc2=[N+]1c1cncnc1
InChIInChI=1S/C13H10N4O2/c1-7-3-10(13(18)19)11-8(2)17(12(11)16-7)9-4-14-6-15-5-9/h3-6H,1-2H3/p+1
InChIKeySZVRYYCFRMHANR-UHFFFAOYSA-O
MW255.26 g/mol
LogP-0.16
Rot. Bonds2

About 3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid

3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid (PubChem CID 123254181) has the molecular formula C13H11N4O2+ and a molecular weight of 255.26 g/mol. Its IUPAC name is 3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid
PubChem CID123254181
Molecular FormulaC13H11N4O2+
Molecular Weight255.26 g/mol
Exact Mass255.09
IUPAC Name3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid
SMILESCC1=c2c(C(=O)O)cc(C)nc2=[N+]1c1cncnc1
InChIInChI=1S/C13H10N4O2/c1-7-3-10(13(18)19)11-8(2)17(12(11)16-7)9-4-14-6-15-5-9/h3-6H,1-2H3/p+1
InChIKeySZVRYYCFRMHANR-UHFFFAOYSA-O
XLogP-0.16
TPSA78.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Pyrimidin-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid
CID 21904730
6-Methyl-4-oxo-1-pyrimidin-5-ylpyridine-3-carboxylic acid
CID 89983003
2-Ethylidene-3-pyrimidin-2-ylpent-3-enoic acid
CID 123493139
1-(5-acetamidopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 171478147
methyl 1-(5-aminopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-4-carboxylate
CID 171478161
2-Ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enoic acid
CID 77101970
6-Oxo-1-pyrimidin-5-ylpyridine-3-carboxylic acid
CID 83821695
2,4-Dimethyl-6-oxo-1-pyrimidin-5-ylpyridine-3-carboxylic acid
CID 107589800
2-(4,6-Dimethyl-2-oxo-1-pyrimidin-5-ylpyrimidin-5-yl)acetic acid
CID 113978379

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid?
The IUPAC name of 3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid (CID 123254181) is 3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid.
What is the SMILES notation for 3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid?
The canonical SMILES for 3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid is CC1=c2c(C(=O)O)cc(C)nc2=[N+]1c1cncnc1.
What is the InChIKey of 3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid?
The InChIKey is SZVRYYCFRMHANR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10N4O2/c1-7-3-10(13(18)19)11-8(2)17(12(11)16-7)9-4-14-6-15-5-9/h3-6H,1-2H3/p+1.
What are the key properties of 3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid?
3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid has a molecular weight of 255.26 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-pyrimidin-5-yl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-5-carboxylic acid is sourced from PubChem (CID 123254181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).