sodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate

C16H23N2NaO5 — CID 138401262

IUPACsodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate
SMILESC=CCC1(CCC(C)C)C(=O)N(CC(=O)OCC)C(=O)N=C1[O-].[Na+]
InChIInChI=1S/C16H24N2O5.Na/c1-5-8-16(9-7-11(3)4)13(20)17-15(22)18(14(16)21)10-12(19)23-6-2;/h5,11H,1,6-10H2,2-4H3,(H,17,20,22);/q;+1/p-1
InChIKeyARRVJHZJPLJDGF-UHFFFAOYSA-M
MW346.36 g/mol
LogP-1.73
Rot. Bonds8

About sodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate

sodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate (PubChem CID 138401262) has the molecular formula C16H23N2NaO5 and a molecular weight of 346.36 g/mol. Its IUPAC name is sodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate.

Molecular Properties

Compound Namesodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate
PubChem CID138401262
Molecular FormulaC16H23N2NaO5
Molecular Weight346.36 g/mol
Exact Mass346.15
IUPAC Namesodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate
SMILESC=CCC1(CCC(C)C)C(=O)N(CC(=O)OCC)C(=O)N=C1[O-].[Na+]
InChIInChI=1S/C16H24N2O5.Na/c1-5-8-16(9-7-11(3)4)13(20)17-15(22)18(14(16)21)10-12(19)23-6-2;/h5,11H,1,6-10H2,2-4H3,(H,17,20,22);/q;+1/p-1
InChIKeyARRVJHZJPLJDGF-UHFFFAOYSA-M
XLogP-1.73
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 5-1.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 15096137
sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate
CID 102240083
ethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-2-imino-1-pyridinyl]acetate
CID 59626970
ethyl 2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetate
CID 60811246
ethyl 2-[2,2-dimethoxyethyl(prop-2-enyl)amino]acetate
CID 115539187
ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
CID 178001769
ethyl 4-methyl-6-(2-methylhex-5-enyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123438757
5-(2-methylpropyl)-5-prop-2-enyl-1,3-bis(trimethylsilyl)-1,3-diazinane-2,4,6-trione
CID 631820
ethyl 2-(1-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-4-yl)acetate
CID 56680099
ethyl 2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetate
CID 15096135
ethyl 4-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoate
CID 95357591
ethyl 2-[5-[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]-3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
CID 165392279

Frequently Asked Questions

What is the IUPAC name of sodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate?
The IUPAC name of sodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate (CID 138401262) is sodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate.
What is the SMILES notation for sodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate?
The canonical SMILES for sodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate is C=CCC1(CCC(C)C)C(=O)N(CC(=O)OCC)C(=O)N=C1[O-].[Na+].
What is the InChIKey of sodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate?
The InChIKey is ARRVJHZJPLJDGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24N2O5.Na/c1-5-8-16(9-7-11(3)4)13(20)17-15(22)18(14(16)21)10-12(19)23-6-2;/h5,11H,1,6-10H2,2-4H3,(H,17,20,22);/q;+1/p-1.
What are the key properties of sodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate?
sodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate has a molecular weight of 346.36 g/mol, XLogP of -1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate is sourced from PubChem (CID 138401262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).