sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate

C18H23N2NaO3 — CID 23703944

IUPACsodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate
SMILESCCC1(CCCCCCc2ccccc2)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C18H24N2O3.Na/c1-2-18(15(21)19-17(23)20-16(18)22)13-9-4-3-6-10-14-11-7-5-8-12-14;/h5,7-8,11-12H,2-4,6,9-10,13H2,1H3,(H2,19,20,21,22,23);/q;+1/p-1
InChIKeyNPIHTACZDGSOEH-UHFFFAOYSA-M
MW338.38 g/mol
LogP-1.05
Rot. Bonds8

About sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate

sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate (PubChem CID 23703944) has the molecular formula C18H23N2NaO3 and a molecular weight of 338.38 g/mol. Its IUPAC name is sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate
PubChem CID23703944
Molecular FormulaC18H23N2NaO3
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Namesodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate
SMILESCCC1(CCCCCCc2ccccc2)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C18H24N2O3.Na/c1-2-18(15(21)19-17(23)20-16(18)22)13-9-4-3-6-10-14-11-7-5-8-12-14;/h5,7-8,11-12H,2-4,6,9-10,13H2,1H3,(H2,19,20,21,22,23);/q;+1/p-1
InChIKeyNPIHTACZDGSOEH-UHFFFAOYSA-M
XLogP-1.05
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 5-1.05
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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Related Compounds

sodium 2,6-dioxo-5-(2-phenylethyl)-5-propylpyrimidin-4-olate
CID 102240122
CID 131882586
CID 131882586
sodium 4,6-dioxo-5,5-diphenyl-1H-pyrimidin-2-olate
CID 23703797
disodium;undecylbenzene;sulfate
CID 159605897
sodium;hydride;pentadecylbenzene
CID 173461904
3-ethyl-3-(3-phenylpropyl)oxetan-2-one
CID 155351217
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
pentanonacontylbenzene
CID 165359347
octaoctacontylbenzene
CID 165359374
2-fluoroacetic acid;nonylbenzene
CID 162096715

Frequently Asked Questions

What is the IUPAC name of sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate (CID 23703944) is sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate is CCC1(CCCCCCc2ccccc2)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate?
The InChIKey is NPIHTACZDGSOEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24N2O3.Na/c1-2-18(15(21)19-17(23)20-16(18)22)13-9-4-3-6-10-14-11-7-5-8-12-14;/h5,7-8,11-12H,2-4,6,9-10,13H2,1H3,(H2,19,20,21,22,23);/q;+1/p-1.
What are the key properties of sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate?
sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate has a molecular weight of 338.38 g/mol, XLogP of -1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate is sourced from PubChem (CID 23703944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).