sodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate

C14H23N2NaO3 — CID 23703908

IUPACsodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate
SMILESCCCCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C14H24N2O3.Na/c1-4-6-7-8-9-10(3)14(5-2)11(17)15-13(19)16-12(14)18;/h10H,4-9H2,1-3H3,(H2,15,16,17,18,19);/q;+1/p-1
InChIKeyAYJUFPKLCRBSRW-UHFFFAOYSA-M
MW290.34 g/mol
LogP-1.63
Rot. Bonds7

About sodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate

sodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate (PubChem CID 23703908) has the molecular formula C14H23N2NaO3 and a molecular weight of 290.34 g/mol. Its IUPAC name is sodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate
PubChem CID23703908
Molecular FormulaC14H23N2NaO3
Molecular Weight290.34 g/mol
Exact Mass290.16
IUPAC Namesodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate
SMILESCCCCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C14H24N2O3.Na/c1-4-6-7-8-9-10(3)14(5-2)11(17)15-13(19)16-12(14)18;/h10H,4-9H2,1-3H3,(H2,15,16,17,18,19);/q;+1/p-1
InChIKeyAYJUFPKLCRBSRW-UHFFFAOYSA-M
XLogP-1.63
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-1.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate (CID 23703908) is sodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate is CCCCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate?
The InChIKey is AYJUFPKLCRBSRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24N2O3.Na/c1-4-6-7-8-9-10(3)14(5-2)11(17)15-13(19)16-12(14)18;/h10H,4-9H2,1-3H3,(H2,15,16,17,18,19);/q;+1/p-1.
What are the key properties of sodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate?
sodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate has a molecular weight of 290.34 g/mol, XLogP of -1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-5-octan-2-yl-4,6-dioxo-1H-pyrimidin-2-olate is sourced from PubChem (CID 23703908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).