sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

C14H22N3NaO4 — CID 70292605

IUPACsodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESC1=NCCO1.CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3.C3H5NO.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-2-5-3-4-1;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);3H,1-2H2;/q;;+1/p-1
InChIKeyFJVAMWALLADBGT-UHFFFAOYSA-M
MW319.34 g/mol
LogP-2.76
Rot. Bonds4

About sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (PubChem CID 70292605) has the molecular formula C14H22N3NaO4 and a molecular weight of 319.34 g/mol. Its IUPAC name is sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
PubChem CID70292605
Molecular FormulaC14H22N3NaO4
Molecular Weight319.34 g/mol
Exact Mass319.15
IUPAC Namesodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESC1=NCCO1.CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3.C3H5NO.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-2-5-3-4-1;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);3H,1-2H2;/q;;+1/p-1
InChIKeyFJVAMWALLADBGT-UHFFFAOYSA-M
XLogP-2.76
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-2.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-ethyl-4,6-dioxo-5-[(2R)-pentan-2-yl]-1H-pyrimidin-2-olate
CID 23719972
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CID 70363119
sodium;cyclopentanone;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 69041029
sodium;2-(carboxymethylamino)acetic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 23696425
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid
CID 67062371
sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70270925
sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67913359
sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 87676278
sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67128297
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;phenyl acetate
CID 68953787
sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70524917
sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 135351865

Frequently Asked Questions

What is the IUPAC name of sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The IUPAC name of sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (CID 70292605) is sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is C1=NCCO1.CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The InChIKey is FJVAMWALLADBGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.C3H5NO.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-2-5-3-4-1;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);3H,1-2H2;/q;;+1/p-1.
What are the key properties of sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate has a molecular weight of 319.34 g/mol, XLogP of -2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is sourced from PubChem (CID 70292605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).