sodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate

C12H13N2NaO6 — CID 23664811

IUPACsodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C([O-])c1[nH]c(=O)n(C2CCCCC2)c(=O)c1C(=O)O.[Na+]
InChIInChI=1S/C12H14N2O6.Na/c15-9-7(10(16)17)8(11(18)19)13-12(20)14(9)6-4-2-1-3-5-6;/h6H,1-5H2,(H,13,20)(H,16,17)(H,18,19);/q;+1/p-1
InChIKeyDJNNYOJQTNLQLO-UHFFFAOYSA-M
MW304.23 g/mol
LogP-3.89
Rot. Bonds3

About sodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate

sodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 23664811) has the molecular formula C12H13N2NaO6 and a molecular weight of 304.23 g/mol. Its IUPAC name is sodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Namesodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID23664811
Molecular FormulaC12H13N2NaO6
Molecular Weight304.23 g/mol
Exact Mass304.07
IUPAC Namesodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C([O-])c1[nH]c(=O)n(C2CCCCC2)c(=O)c1C(=O)O.[Na+]
InChIInChI=1S/C12H14N2O6.Na/c15-9-7(10(16)17)8(11(18)19)13-12(20)14(9)6-4-2-1-3-5-6;/h6H,1-5H2,(H,13,20)(H,16,17)(H,18,19);/q;+1/p-1
InChIKeyDJNNYOJQTNLQLO-UHFFFAOYSA-M
XLogP-3.89
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 5-3.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of sodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 23664811) is sodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for sodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for sodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate is O=C([O-])c1[nH]c(=O)n(C2CCCCC2)c(=O)c1C(=O)O.[Na+].
What is the InChIKey of sodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is DJNNYOJQTNLQLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N2O6.Na/c15-9-7(10(16)17)8(11(18)19)13-12(20)14(9)6-4-2-1-3-5-6;/h6H,1-5H2,(H,13,20)(H,16,17)(H,18,19);/q;+1/p-1.
What are the key properties of sodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate?
sodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 304.23 g/mol, XLogP of -3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-carboxy-3-cyclohexyl-2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 23664811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).