sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

C15H32N3NaO5 — CID 70363119

IUPACsodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.CCO.CCO.N.[Na+]
InChIInChI=1S/C11H18N2O3.2C2H6O.H3N.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;2*1-2-3;;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);2*3H,2H2,1H3;1H3;/q;;;;+1/p-1
InChIKeyBGIDJBZMPAMPFT-UHFFFAOYSA-M
MW357.43 g/mol
LogP-2.65
Rot. Bonds4

About sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (PubChem CID 70363119) has the molecular formula C15H32N3NaO5 and a molecular weight of 357.43 g/mol. Its IUPAC name is sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
PubChem CID70363119
Molecular FormulaC15H32N3NaO5
Molecular Weight357.43 g/mol
Exact Mass357.22
IUPAC Namesodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.CCO.CCO.N.[Na+]
InChIInChI=1S/C11H18N2O3.2C2H6O.H3N.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;2*1-2-3;;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);2*3H,2H2,1H3;1H3;/q;;;;+1/p-1
InChIKeyBGIDJBZMPAMPFT-UHFFFAOYSA-M
XLogP-2.65
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 5-2.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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
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;cyclopentanone;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 69041029
sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67913359
sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70270925
sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 87676278
sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70292605
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;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 135351865
sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70524917

Frequently Asked Questions

What is the IUPAC name of sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The IUPAC name of sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (CID 70363119) is sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.CCO.CCO.N.[Na+].
What is the InChIKey of sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The InChIKey is BGIDJBZMPAMPFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.2C2H6O.H3N.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;2*1-2-3;;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);2*3H,2H2,1H3;1H3;/q;;;;+1/p-1.
What are the key properties of sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate has a molecular weight of 357.43 g/mol, XLogP of -2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is sourced from PubChem (CID 70363119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).