sodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate

C12H17N2NaO3 — CID 23703871

IUPACsodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate
SMILESC=CCC1(CCC(C)C)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C12H18N2O3.Na/c1-4-6-12(7-5-8(2)3)9(15)13-11(17)14-10(12)16;/h4,8H,1,5-7H2,2-3H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyXQJYUCHUCIFLCF-UHFFFAOYSA-M
MW260.27 g/mol
LogP-2.64
Rot. Bonds5

About sodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate

sodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate (PubChem CID 23703871) has the molecular formula C12H17N2NaO3 and a molecular weight of 260.27 g/mol. Its IUPAC name is sodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate
PubChem CID23703871
Molecular FormulaC12H17N2NaO3
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Namesodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate
SMILESC=CCC1(CCC(C)C)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C12H18N2O3.Na/c1-4-6-12(7-5-8(2)3)9(15)13-11(17)14-10(12)16;/h4,8H,1,5-7H2,2-3H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyXQJYUCHUCIFLCF-UHFFFAOYSA-M
XLogP-2.64
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-2.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thiamylal Sodium
CID 23677058
Amobarbital sodium (JAN/USP)
CID 23689390
Sodium secobarbital
CID 23677179
Buthalital Sodium
CID 23690453
Aprobarbital sodium
CID 23662380
Butalbital sodium
CID 23662397
Sodium 5-(cyclopent-2-en-1-yl)-6-hydroxy-2-oxo-5-(prop-2-en-1-yl)-2,5-dihydropyrimidin-4-olate
CID 23686867
Barbituric acid, 5-allyl-5-sec-butyl-, sodium salt
CID 23662402
Barbituric acid, 5-(sec-butyl)-5-(2-pentenyl)-, sodium salt
CID 23665604
Barbituric acid, 5-(2-butenyl)-5-butyl-, sodium salt
CID 23665611
Barbituric acid, 5-(2-butenyl)-5-sec-butyl-, sodium salt
CID 23665612
Barbituric acid, 5-(2-butenyl)-5-(1-methylbutyl)-, sodium salt
CID 23665620

Frequently Asked Questions

What is the IUPAC name of sodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate (CID 23703871) is sodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate is C=CCC1(CCC(C)C)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate?
The InChIKey is XQJYUCHUCIFLCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2O3.Na/c1-4-6-12(7-5-8(2)3)9(15)13-11(17)14-10(12)16;/h4,8H,1,5-7H2,2-3H3,(H2,13,14,15,16,17);/q;+1/p-1.
What are the key properties of sodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate?
sodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate has a molecular weight of 260.27 g/mol, XLogP of -2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(3-methylbutyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate is sourced from PubChem (CID 23703871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).