1-methanidyl-2-methylidene-1H-pyrimidin-1-ium

C6H8N2 — CID 58948425

IUPAC1-methanidyl-2-methylidene-1H-pyrimidin-1-ium
SMILESC=C1N=CC=C[NH+]1[CH2-]
InChIInChI=1S/C6H8N2/c1-6-7-4-3-5-8(6)2/h3-5,8H,1-2H2
InChIKeyWKOSAQPSKGFWKY-UHFFFAOYSA-N
MW108.14 g/mol
LogP-0.27
Rot. Bonds

About 1-methanidyl-2-methylidene-1H-pyrimidin-1-ium

1-methanidyl-2-methylidene-1H-pyrimidin-1-ium (PubChem CID 58948425) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is 1-methanidyl-2-methylidene-1H-pyrimidin-1-ium.

Molecular Properties

Compound Name1-methanidyl-2-methylidene-1H-pyrimidin-1-ium
PubChem CID58948425
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name1-methanidyl-2-methylidene-1H-pyrimidin-1-ium
SMILESC=C1N=CC=C[NH+]1[CH2-]
InChIInChI=1S/C6H8N2/c1-6-7-4-3-5-8(6)2/h3-5,8H,1-2H2
InChIKeyWKOSAQPSKGFWKY-UHFFFAOYSA-N
XLogP-0.27
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-2-methylidene-1H-pyrimidin-1-ium?
The IUPAC name of 1-methanidyl-2-methylidene-1H-pyrimidin-1-ium (CID 58948425) is 1-methanidyl-2-methylidene-1H-pyrimidin-1-ium.
What is the SMILES notation for 1-methanidyl-2-methylidene-1H-pyrimidin-1-ium?
The canonical SMILES for 1-methanidyl-2-methylidene-1H-pyrimidin-1-ium is C=C1N=CC=C[NH+]1[CH2-].
What is the InChIKey of 1-methanidyl-2-methylidene-1H-pyrimidin-1-ium?
The InChIKey is WKOSAQPSKGFWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2/c1-6-7-4-3-5-8(6)2/h3-5,8H,1-2H2.
What are the key properties of 1-methanidyl-2-methylidene-1H-pyrimidin-1-ium?
1-methanidyl-2-methylidene-1H-pyrimidin-1-ium has a molecular weight of 108.14 g/mol, XLogP of -0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-2-methylidene-1H-pyrimidin-1-ium is sourced from PubChem (CID 58948425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).