potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate

C13H9KN2O6 — CID 23664804

IUPACpotassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C([O-])c1[nH]c(=O)n(Cc2ccccc2)c(=O)c1C(=O)O.[K+]
InChIInChI=1S/C13H10N2O6.K/c16-10-8(11(17)18)9(12(19)20)14-13(21)15(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,14,21)(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyYRFJOTIPGIWBJA-UHFFFAOYSA-M
MW328.32 g/mol
LogP-4.35
Rot. Bonds4

About potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate

potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 23664804) has the molecular formula C13H9KN2O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepotassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID23664804
Molecular FormulaC13H9KN2O6
Molecular Weight328.32 g/mol
Exact Mass328.01
IUPAC Namepotassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C([O-])c1[nH]c(=O)n(Cc2ccccc2)c(=O)c1C(=O)O.[K+]
InChIInChI=1S/C13H10N2O6.K/c16-10-8(11(17)18)9(12(19)20)14-13(21)15(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,14,21)(H,17,18)(H,19,20);/q;+1/p-1
InChIKeyYRFJOTIPGIWBJA-UHFFFAOYSA-M
XLogP-4.35
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 5-4.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 23664804) is potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate is O=C([O-])c1[nH]c(=O)n(Cc2ccccc2)c(=O)c1C(=O)O.[K+].
What is the InChIKey of potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is YRFJOTIPGIWBJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10N2O6.K/c16-10-8(11(17)18)9(12(19)20)14-13(21)15(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,14,21)(H,17,18)(H,19,20);/q;+1/p-1.
What are the key properties of potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate?
potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 328.32 g/mol, XLogP of -4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 23664804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).