sodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate

C20H31N2NaO3 — CID 23703884

IUPACsodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate
SMILESO=C1N=C([O-])NC(=O)C1(CCC1CCCCC1)CCC1CCCCC1.[Na+]
InChIInChI=1S/C20H32N2O3.Na/c23-17-20(18(24)22-19(25)21-17,13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;/h15-16H,1-14H2,(H2,21,22,23,24,25);/q;+1/p-1
InChIKeyOWZSTAYCTRCDHP-UHFFFAOYSA-M
MW370.47 g/mol
LogP0.07
Rot. Bonds6

About sodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate

sodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate (PubChem CID 23703884) has the molecular formula C20H31N2NaO3 and a molecular weight of 370.47 g/mol. Its IUPAC name is sodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate
PubChem CID23703884
Molecular FormulaC20H31N2NaO3
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Namesodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate
SMILESO=C1N=C([O-])NC(=O)C1(CCC1CCCCC1)CCC1CCCCC1.[Na+]
InChIInChI=1S/C20H32N2O3.Na/c23-17-20(18(24)22-19(25)21-17,13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;/h15-16H,1-14H2,(H2,21,22,23,24,25);/q;+1/p-1
InChIKeyOWZSTAYCTRCDHP-UHFFFAOYSA-M
XLogP0.07
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate (CID 23703884) is sodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate is O=C1N=C([O-])NC(=O)C1(CCC1CCCCC1)CCC1CCCCC1.[Na+].
What is the InChIKey of sodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate?
The InChIKey is OWZSTAYCTRCDHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32N2O3.Na/c23-17-20(18(24)22-19(25)21-17,13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;/h15-16H,1-14H2,(H2,21,22,23,24,25);/q;+1/p-1.
What are the key properties of sodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate?
sodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate has a molecular weight of 370.47 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,5-bis(2-cyclohexylethyl)-4,6-dioxo-1H-pyrimidin-2-olate is sourced from PubChem (CID 23703884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).