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

C10H15N2NaO3S — CID 23703968

IUPACsodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate
SMILESCCCSCC1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C10H16N2O3S.Na/c1-3-5-16-6-10(4-2)7(13)11-9(15)12-8(10)14;/h3-6H2,1-2H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyHOEAPRYDAXWSSY-UHFFFAOYSA-M
MW266.30 g/mol
LogP-3.10
Rot. Bonds5

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

sodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate (PubChem CID 23703968) has the molecular formula C10H15N2NaO3S and a molecular weight of 266.30 g/mol. Its IUPAC name is sodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate
PubChem CID23703968
Molecular FormulaC10H15N2NaO3S
Molecular Weight266.30 g/mol
Exact Mass266.07
IUPAC Namesodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate
SMILESCCCSCC1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C10H16N2O3S.Na/c1-3-5-16-6-10(4-2)7(13)11-9(15)12-8(10)14;/h3-6H2,1-2H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyHOEAPRYDAXWSSY-UHFFFAOYSA-M
XLogP-3.10
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-3.10
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-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate
CID 23703878
sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
CID 23703939
sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate
CID 23703920
sodium 5-[2-(2-ethoxyethoxy)ethyl]-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
CID 137321503
sodium 5-ethyl-4,6-dioxo-5-(6-phenylhexyl)-1H-pyrimidin-2-olate
CID 23703944
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
sodium 5-butyl-4,6-dioxo-5-propan-2-yl-1H-pyrimidin-2-olate
CID 23703922
sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70363119
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 2-ethyl-1-methyl-6,10-dioxo-4-propyl-7,9-diazaspiro[4.5]dec-8-en-8-olate
CID 23686584

Frequently Asked Questions

What is the IUPAC name of sodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate (CID 23703968) is sodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate is CCCSCC1(CC)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate?
The InChIKey is HOEAPRYDAXWSSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O3S.Na/c1-3-5-16-6-10(4-2)7(13)11-9(15)12-8(10)14;/h3-6H2,1-2H3,(H2,11,12,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate?
sodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate has a molecular weight of 266.30 g/mol, XLogP of -3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate is sourced from PubChem (CID 23703968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).