sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate

C13H21N2NaO3S — CID 23703939

IUPACsodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
SMILESCCCCSCCCC1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C13H22N2O3S.Na/c1-3-5-8-19-9-6-7-13(4-2)10(16)14-12(18)15-11(13)17;/h3-9H2,1-2H3,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyUYQXTQXXRFNFCH-UHFFFAOYSA-M
MW308.38 g/mol
LogP-1.93
Rot. Bonds8

About sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate

sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate (PubChem CID 23703939) has the molecular formula C13H21N2NaO3S and a molecular weight of 308.38 g/mol. Its IUPAC name is sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
PubChem CID23703939
Molecular FormulaC13H21N2NaO3S
Molecular Weight308.38 g/mol
Exact Mass308.12
IUPAC Namesodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
SMILESCCCCSCCCC1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C13H22N2O3S.Na/c1-3-5-8-19-9-6-7-13(4-2)10(16)14-12(18)15-11(13)17;/h3-9H2,1-2H3,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyUYQXTQXXRFNFCH-UHFFFAOYSA-M
XLogP-1.93
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate
CID 23703920
sodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate
CID 23703968
sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate
CID 23703944
sodium 5-[2-(2-ethoxyethoxy)ethyl]-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
CID 137321503
sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate
CID 23703878
sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
CID 23716039
2-amino-5-butyl-5-ethyl-1H-pyrimidine-4,6-dione
CID 12008284
sodium 5-butyl-4,6-dioxo-5-propan-2-yl-1H-pyrimidin-2-olate
CID 23703922
5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 23622371
sodium 5-ethyl-4,6-dioxo-5-[(2R)-pentan-2-yl]-1H-pyrimidin-2-olate
CID 23719972
sodium 5-cyclopentyl-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
CID 137321551
5-ethyl-5-pentyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033572

Frequently Asked Questions

What is the IUPAC name of sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate (CID 23703939) is sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate is CCCCSCCCC1(CC)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate?
The InChIKey is UYQXTQXXRFNFCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N2O3S.Na/c1-3-5-8-19-9-6-7-13(4-2)10(16)14-12(18)15-11(13)17;/h3-9H2,1-2H3,(H2,14,15,16,17,18);/q;+1/p-1.
What are the key properties of sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate?
sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate has a molecular weight of 308.38 g/mol, XLogP of -1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate is sourced from PubChem (CID 23703939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).