6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium

C8H12N3+ — CID 123480730

IUPAC6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium
SMILESC=[N+]1C=C2CN(C)CC2=NC1
InChIInChI=1S/C8H12N3/c1-10-3-7-4-11(2)6-9-8(7)5-10/h4H,2-3,5-6H2,1H3/q+1
InChIKeyCRWLLNRIAPZPLC-UHFFFAOYSA-N
MW150.20 g/mol
LogP-0.06
Rot. Bonds

About 6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium

6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium (PubChem CID 123480730) has the molecular formula C8H12N3+ and a molecular weight of 150.20 g/mol. Its IUPAC name is 6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium.

Molecular Properties

Compound Name6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium
PubChem CID123480730
Molecular FormulaC8H12N3+
Molecular Weight150.20 g/mol
Exact Mass150.10
IUPAC Name6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium
SMILESC=[N+]1C=C2CN(C)CC2=NC1
InChIInChI=1S/C8H12N3/c1-10-3-7-4-11(2)6-9-8(7)5-10/h4H,2-3,5-6H2,1H3/q+1
InChIKeyCRWLLNRIAPZPLC-UHFFFAOYSA-N
XLogP-0.06
TPSA18.61 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium?
The IUPAC name of 6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium (CID 123480730) is 6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium.
What is the SMILES notation for 6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium?
The canonical SMILES for 6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium is C=[N+]1C=C2CN(C)CC2=NC1.
What is the InChIKey of 6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium?
The InChIKey is CRWLLNRIAPZPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N3/c1-10-3-7-4-11(2)6-9-8(7)5-10/h4H,2-3,5-6H2,1H3/q+1.
What are the key properties of 6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium?
6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium has a molecular weight of 150.20 g/mol, XLogP of -0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylidene-5,7-dihydro-2H-pyrrolo[3,4-d]pyrimidin-3-ium is sourced from PubChem (CID 123480730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).