5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C16H13N3O4 — CID 134137429

IUPAC5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1nccc2ccccc12
InChIInChI=1S/C16H13N3O4/c20-14-11(13(15(21)22)18-16(23)19-14)5-6-12-10-4-2-1-3-9(10)7-8-17-12/h1-4,7-8H,5-6H2,(H,21,22)(H2,18,19,20,23)
InChIKeyCTKRNCCZPTXYHW-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.09
Rot. Bonds4

About 5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134137429) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134137429
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1nccc2ccccc12
InChIInChI=1S/C16H13N3O4/c20-14-11(13(15(21)22)18-16(23)19-14)5-6-12-10-4-2-1-3-9(10)7-8-17-12/h1-4,7-8H,5-6H2,(H,21,22)(H2,18,19,20,23)
InChIKeyCTKRNCCZPTXYHW-UHFFFAOYSA-N
XLogP1.09
TPSA115.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134137429) is 5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1nccc2ccccc12.
What is the InChIKey of 5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is CTKRNCCZPTXYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c20-14-11(13(15(21)22)18-16(23)19-14)5-6-12-10-4-2-1-3-9(10)7-8-17-12/h1-4,7-8H,5-6H2,(H,21,22)(H2,18,19,20,23).
What are the key properties of 5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-isoquinolin-1-ylethyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134137429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).