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

C9H16N2 — CID 59599961

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 Name1,3,4,5,6-pentamethylpyrimidin-1-ium-6-ide
PubChem CID59599961
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name1,3,4,5,6-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
XLogP1.45
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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).