1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium

C8H14N2+2 — CID 90694123

IUPAC1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium
SMILESC=[N+]1CC(C)=C[N+](C)=C1C
InChIInChI=1S/C8H14N2/c1-7-5-9(3)8(2)10(4)6-7/h6H,3,5H2,1-2,4H3/q+2
InChIKeyMCBJFNKIXXSPPI-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.68
Rot. Bonds

About 1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium

1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium (PubChem CID 90694123) has the molecular formula C8H14N2+2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium.

Molecular Properties

Compound Name1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium
PubChem CID90694123
Molecular FormulaC8H14N2+2
Molecular Weight138.21 g/mol
Exact Mass138.11
IUPAC Name1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium
SMILESC=[N+]1CC(C)=C[N+](C)=C1C
InChIInChI=1S/C8H14N2/c1-7-5-9(3)8(2)10(4)6-7/h6H,3,5H2,1-2,4H3/q+2
InChIKeyMCBJFNKIXXSPPI-UHFFFAOYSA-N
XLogP0.68
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium?
The IUPAC name of 1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium (CID 90694123) is 1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium.
What is the SMILES notation for 1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium?
The canonical SMILES for 1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium is C=[N+]1CC(C)=C[N+](C)=C1C.
What is the InChIKey of 1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium?
The InChIKey is MCBJFNKIXXSPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-7-5-9(3)8(2)10(4)6-7/h6H,3,5H2,1-2,4H3/q+2.
What are the key properties of 1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium?
1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium has a molecular weight of 138.21 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethyl-3-methylidene-4H-pyrimidine-1,3-diium is sourced from PubChem (CID 90694123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).