1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide

Name: 1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₉H₁₆N₂ — CID 59599961

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide

SMILESCC1=C(C)N(C)C=[N+](C)[C-]1C

InChIInChI=1S/C9H16N2/c1-7-8(2)10(4)6-11(5)9(7)3/h6H,1-5H3

InChIKeyKNHLOLQETAJMEZ-UHFFFAOYSA-N

MW152.24 g/mol

LogP1.45

Rot. Bonds

About 1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide

1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide (PubChem CID 59599961) has the molecular formula C₉H₁₆N₂ and a molecular weight of 152.24 g/mol. Its IUPAC name is 1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide.

Molecular Properties

Compound Name	1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide
PubChem CID	59599961
Molecular Formula	C₉H₁₆N₂
Molecular Weight	152.24 g/mol
Exact Mass	152.13
IUPAC Name	1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide
SMILES	CC1=C(C)N(C)C=[N+](C)[C-]1C
InChI	InChI=1S/C9H16N2/c1-7-8(2)10(4)6-11(5)9(7)3/h6H,1-5H3
InChIKey	KNHLOLQETAJMEZ-UHFFFAOYSA-N
XLogP	1.45
TPSA	6.25 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds
Heavy Atoms	11
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	152.24
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide?

The IUPAC name of 1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide (CID 59599961) is 1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide.

What is the SMILES notation for 1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide?

The canonical SMILES for 1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide is CC1=C(C)N(C)C=[N+](C)[C-]1C.

What is the InChIKey of 1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide?

The InChIKey is KNHLOLQETAJMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-7-8(2)10(4)6-11(5)9(7)3/h6H,1-5H3.

What are the key properties of 1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide?

1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide has a molecular weight of 152.24 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide is sourced from PubChem (CID 59599961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 59599961 — identifiers, structure, computed properties (public domain)

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