sodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide

C13H11N4NaO — CID 137086831

IUPACsodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide
SMILESCc1nc([N-]C#N)[nH]c(=O)c1Cc1ccccc1.[Na+]
InChIInChI=1S/C13H12N4O.Na/c1-9-11(7-10-5-3-2-4-6-10)12(18)17-13(16-9)15-8-14;/h2-6H,7H2,1H3,(H2,15,16,17,18);/q;+1/p-1
InChIKeyPQZCBCBJXYNNLR-UHFFFAOYSA-M
MW262.25 g/mol
LogP-0.84
Rot. Bonds3

About sodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide

sodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide (PubChem CID 137086831) has the molecular formula C13H11N4NaO and a molecular weight of 262.25 g/mol. Its IUPAC name is sodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide.

Molecular Properties

Compound Namesodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide
PubChem CID137086831
Molecular FormulaC13H11N4NaO
Molecular Weight262.25 g/mol
Exact Mass262.08
IUPAC Namesodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide
SMILESCc1nc([N-]C#N)[nH]c(=O)c1Cc1ccccc1.[Na+]
InChIInChI=1S/C13H12N4O.Na/c1-9-11(7-10-5-3-2-4-6-10)12(18)17-13(16-9)15-8-14;/h2-6H,7H2,1H3,(H2,15,16,17,18);/q;+1/p-1
InChIKeyPQZCBCBJXYNNLR-UHFFFAOYSA-M
XLogP-0.84
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide?
The IUPAC name of sodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide (CID 137086831) is sodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide.
What is the SMILES notation for sodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide?
The canonical SMILES for sodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide is Cc1nc([N-]C#N)[nH]c(=O)c1Cc1ccccc1.[Na+].
What is the InChIKey of sodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide?
The InChIKey is PQZCBCBJXYNNLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N4O.Na/c1-9-11(7-10-5-3-2-4-6-10)12(18)17-13(16-9)15-8-14;/h2-6H,7H2,1H3,(H2,15,16,17,18);/q;+1/p-1.
What are the key properties of sodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide?
sodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide has a molecular weight of 262.25 g/mol, XLogP of -0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-cyanoazanide is sourced from PubChem (CID 137086831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).