1,2,3,5-tetramethyl-4H-pyrimidin-3-ium

C8H15N2+ — CID 66739127

IUPAC1,2,3,5-tetramethyl-4H-pyrimidin-3-ium
SMILESCC1=CN(C)C(C)=[N+](C)C1
InChIInChI=1S/C8H15N2/c1-7-5-9(3)8(2)10(4)6-7/h5H,6H2,1-4H3/q+1
InChIKeyWKCKSDVNDXSELZ-UHFFFAOYSA-N
MW139.22 g/mol
LogP0.90
Rot. Bonds

About 1,2,3,5-tetramethyl-4H-pyrimidin-3-ium

1,2,3,5-tetramethyl-4H-pyrimidin-3-ium (PubChem CID 66739127) has the molecular formula C8H15N2+ and a molecular weight of 139.22 g/mol. Its IUPAC name is 1,2,3,5-tetramethyl-4H-pyrimidin-3-ium.

Molecular Properties

Compound Name1,2,3,5-tetramethyl-4H-pyrimidin-3-ium
PubChem CID66739127
Molecular FormulaC8H15N2+
Molecular Weight139.22 g/mol
Exact Mass139.12
IUPAC Name1,2,3,5-tetramethyl-4H-pyrimidin-3-ium
SMILESCC1=CN(C)C(C)=[N+](C)C1
InChIInChI=1S/C8H15N2/c1-7-5-9(3)8(2)10(4)6-7/h5H,6H2,1-4H3/q+1
InChIKeyWKCKSDVNDXSELZ-UHFFFAOYSA-N
XLogP0.90
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,2,3,5-tetramethyl-4H-pyrimidin-3-ium?
The IUPAC name of 1,2,3,5-tetramethyl-4H-pyrimidin-3-ium (CID 66739127) is 1,2,3,5-tetramethyl-4H-pyrimidin-3-ium.
What is the SMILES notation for 1,2,3,5-tetramethyl-4H-pyrimidin-3-ium?
The canonical SMILES for 1,2,3,5-tetramethyl-4H-pyrimidin-3-ium is CC1=CN(C)C(C)=[N+](C)C1.
What is the InChIKey of 1,2,3,5-tetramethyl-4H-pyrimidin-3-ium?
The InChIKey is WKCKSDVNDXSELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2/c1-7-5-9(3)8(2)10(4)6-7/h5H,6H2,1-4H3/q+1.
What are the key properties of 1,2,3,5-tetramethyl-4H-pyrimidin-3-ium?
1,2,3,5-tetramethyl-4H-pyrimidin-3-ium has a molecular weight of 139.22 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5-tetramethyl-4H-pyrimidin-3-ium is sourced from PubChem (CID 66739127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).