5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C14H12N2O6 — CID 73010375

IUPAC5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1ccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)6-3-7-1-4-8(5-2-7)12(18)19/h1-2,4-5H,3,6H2,(H,18,19)(H,20,21)(H2,15,16,17,22)
InChIKeyPNLOMGJPSAQPET-UHFFFAOYSA-N
MW304.26 g/mol
LogP0.24
Rot. Bonds5

About 5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 73010375) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is 5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID73010375
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1ccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)6-3-7-1-4-8(5-2-7)12(18)19/h1-2,4-5H,3,6H2,(H,18,19)(H,20,21)(H2,15,16,17,22)
InChIKeyPNLOMGJPSAQPET-UHFFFAOYSA-N
XLogP0.24
TPSA140.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 73010375) is 5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is O=C(O)c1ccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is PNLOMGJPSAQPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c17-11-9(10(13(20)21)15-14(22)16-11)6-3-7-1-4-8(5-2-7)12(18)19/h1-2,4-5H,3,6H2,(H,18,19)(H,20,21)(H2,15,16,17,22).
What are the key properties of 5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 304.26 g/mol, XLogP of 0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 73010375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).