sodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione

C9H13N2NaO2 — CID 23695309

IUPACsodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione
SMILESCc1cc(=O)n(C(C)(C)C)c(=O)[n-]1.[Na+]
InChIInChI=1S/C9H14N2O2.Na/c1-6-5-7(12)11(8(13)10-6)9(2,3)4;/h5H,1-4H3,(H,10,12,13);/q;+1/p-1
InChIKeyFRPDBQZQQOGQAN-UHFFFAOYSA-M
MW204.20 g/mol
LogP-2.77
Rot. Bonds

About sodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione

sodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione (PubChem CID 23695309) has the molecular formula C9H13N2NaO2 and a molecular weight of 204.20 g/mol. Its IUPAC name is sodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione.

Molecular Properties

Compound Namesodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione
PubChem CID23695309
Molecular FormulaC9H13N2NaO2
Molecular Weight204.20 g/mol
Exact Mass204.09
IUPAC Namesodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione
SMILESCc1cc(=O)n(C(C)(C)C)c(=O)[n-]1.[Na+]
InChIInChI=1S/C9H14N2O2.Na/c1-6-5-7(12)11(8(13)10-6)9(2,3)4;/h5H,1-4H3,(H,10,12,13);/q;+1/p-1
InChIKeyFRPDBQZQQOGQAN-UHFFFAOYSA-M
XLogP-2.77
TPSA53.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 5-2.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione?
The IUPAC name of sodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione (CID 23695309) is sodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione.
What is the SMILES notation for sodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione?
The canonical SMILES for sodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione is Cc1cc(=O)n(C(C)(C)C)c(=O)[n-]1.[Na+].
What is the InChIKey of sodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione?
The InChIKey is FRPDBQZQQOGQAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N2O2.Na/c1-6-5-7(12)11(8(13)10-6)9(2,3)4;/h5H,1-4H3,(H,10,12,13);/q;+1/p-1.
What are the key properties of sodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione?
sodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione has a molecular weight of 204.20 g/mol, XLogP of -2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-tert-butyl-6-methylpyrimidin-1-ide-2,4-dione is sourced from PubChem (CID 23695309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).