sodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate

C6H5N2NaO4 — CID 139627493

IUPACsodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate
SMILESCc1cn(C(=O)[O-])c(=O)[nH]c1=O.[Na+]
InChIInChI=1S/C6H6N2O4.Na/c1-3-2-8(6(11)12)5(10)7-4(3)9;/h2H,1H3,(H,11,12)(H,7,9,10);/q;+1/p-1
InChIKeyHHVQCDDYMLIHNY-UHFFFAOYSA-M
MW192.11 g/mol
LogP-4.96
Rot. Bonds

About sodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate

sodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate (PubChem CID 139627493) has the molecular formula C6H5N2NaO4 and a molecular weight of 192.11 g/mol. Its IUPAC name is sodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Namesodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate
PubChem CID139627493
Molecular FormulaC6H5N2NaO4
Molecular Weight192.11 g/mol
Exact Mass192.01
IUPAC Namesodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate
SMILESCc1cn(C(=O)[O-])c(=O)[nH]c1=O.[Na+]
InChIInChI=1S/C6H6N2O4.Na/c1-3-2-8(6(11)12)5(10)7-4(3)9;/h2H,1H3,(H,11,12)(H,7,9,10);/q;+1/p-1
InChIKeyHHVQCDDYMLIHNY-UHFFFAOYSA-M
XLogP-4.96
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.11
LogP ≤ 5-4.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate?
The IUPAC name of sodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate (CID 139627493) is sodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for sodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate?
The canonical SMILES for sodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate is Cc1cn(C(=O)[O-])c(=O)[nH]c1=O.[Na+].
What is the InChIKey of sodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate?
The InChIKey is HHVQCDDYMLIHNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N2O4.Na/c1-3-2-8(6(11)12)5(10)7-4(3)9;/h2H,1H3,(H,11,12)(H,7,9,10);/q;+1/p-1.
What are the key properties of sodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate?
sodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate has a molecular weight of 192.11 g/mol, XLogP of -4.96, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methyl-2,4-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 139627493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).