sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate

C11H17N2NaO3S — CID 23703920

IUPACsodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate
SMILESCCCCC1(CSCC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3S.Na/c1-3-5-6-11(7-17-4-2)8(14)12-10(16)13-9(11)15;/h3-7H2,1-2H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyZPANVODOWVPNHA-UHFFFAOYSA-M
MW280.32 g/mol
LogP-2.71
Rot. Bonds6

About sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate

sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate (PubChem CID 23703920) has the molecular formula C11H17N2NaO3S and a molecular weight of 280.32 g/mol. Its IUPAC name is sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate
PubChem CID23703920
Molecular FormulaC11H17N2NaO3S
Molecular Weight280.32 g/mol
Exact Mass280.09
IUPAC Namesodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate
SMILESCCCCC1(CSCC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3S.Na/c1-3-5-6-11(7-17-4-2)8(14)12-10(16)13-9(11)15;/h3-7H2,1-2H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyZPANVODOWVPNHA-UHFFFAOYSA-M
XLogP-2.71
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-2.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
CID 23703939
sodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate
CID 23703968
sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate
CID 23703878
sodium 5-butyl-4,6-dioxo-5-propan-2-yl-1H-pyrimidin-2-olate
CID 23703922
sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate
CID 102240083
2-amino-5-butyl-5-ethyl-1H-pyrimidine-4,6-dione
CID 12008284
sodium 5-[2-(2-ethoxyethoxy)ethyl]-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
CID 137321503
sodium 5-(1-ethylsulfanylethyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate
CID 23703869
5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 23622371
sodium 4,6-dioxo-5-[(E)-pent-2-en-2-yl]-5-propyl-1H-pyrimidin-2-olate
CID 23665608
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

Frequently Asked Questions

What is the IUPAC name of sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate (CID 23703920) is sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate is CCCCC1(CSCC)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate?
The InChIKey is ZPANVODOWVPNHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3S.Na/c1-3-5-6-11(7-17-4-2)8(14)12-10(16)13-9(11)15;/h3-7H2,1-2H3,(H2,12,13,14,15,16);/q;+1/p-1.
What are the key properties of sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate?
sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate has a molecular weight of 280.32 g/mol, XLogP of -2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate is sourced from PubChem (CID 23703920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).