sodium N-(4-methylpyrimidin-2-yl)nitrous amide

C5H6N4NaO+ — CID 54611042

IUPACsodium N-(4-methylpyrimidin-2-yl)nitrous amide
SMILESCc1ccnc(NN=O)n1.[Na+]
InChIInChI=1S/C5H6N4O.Na/c1-4-2-3-6-5(7-4)8-9-10;/h2-3H,1H3,(H,6,7,8,10);/q;+1
InChIKeyNVHACJYVXDXJPV-UHFFFAOYSA-N
MW161.12 g/mol
LogP-2.12
Rot. Bonds2

About sodium N-(4-methylpyrimidin-2-yl)nitrous amide

sodium N-(4-methylpyrimidin-2-yl)nitrous amide (PubChem CID 54611042) has the molecular formula C5H6N4NaO+ and a molecular weight of 161.12 g/mol. Its IUPAC name is sodium N-(4-methylpyrimidin-2-yl)nitrous amide.

Molecular Properties

Compound Namesodium N-(4-methylpyrimidin-2-yl)nitrous amide
PubChem CID54611042
Molecular FormulaC5H6N4NaO+
Molecular Weight161.12 g/mol
Exact Mass161.04
IUPAC Namesodium N-(4-methylpyrimidin-2-yl)nitrous amide
SMILESCc1ccnc(NN=O)n1.[Na+]
InChIInChI=1S/C5H6N4O.Na/c1-4-2-3-6-5(7-4)8-9-10;/h2-3H,1H3,(H,6,7,8,10);/q;+1
InChIKeyNVHACJYVXDXJPV-UHFFFAOYSA-N
XLogP-2.12
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.12
LogP ≤ 5-2.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-(4-methylpyrimidin-2-yl)nitrous amide?
The IUPAC name of sodium N-(4-methylpyrimidin-2-yl)nitrous amide (CID 54611042) is sodium N-(4-methylpyrimidin-2-yl)nitrous amide.
What is the SMILES notation for sodium N-(4-methylpyrimidin-2-yl)nitrous amide?
The canonical SMILES for sodium N-(4-methylpyrimidin-2-yl)nitrous amide is Cc1ccnc(NN=O)n1.[Na+].
What is the InChIKey of sodium N-(4-methylpyrimidin-2-yl)nitrous amide?
The InChIKey is NVHACJYVXDXJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O.Na/c1-4-2-3-6-5(7-4)8-9-10;/h2-3H,1H3,(H,6,7,8,10);/q;+1.
What are the key properties of sodium N-(4-methylpyrimidin-2-yl)nitrous amide?
sodium N-(4-methylpyrimidin-2-yl)nitrous amide has a molecular weight of 161.12 g/mol, XLogP of -2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(4-methylpyrimidin-2-yl)nitrous amide is sourced from PubChem (CID 54611042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).