1,3,4,6-tetramethylpyrimidin-1-ium-2-one

C8H13N2O+ — CID 853470

IUPAC1,3,4,6-tetramethylpyrimidin-1-ium-2-one
SMILESCc1cc(C)[n+](C)c(=O)n1C
InChIInChI=1S/C8H13N2O/c1-6-5-7(2)10(4)8(11)9(6)3/h5H,1-4H3/q+1
InChIKeyLCSVZINEBUAYAQ-UHFFFAOYSA-N
MW153.20 g/mol
LogP-0.17
Rot. Bonds

About 1,3,4,6-tetramethylpyrimidin-1-ium-2-one

1,3,4,6-tetramethylpyrimidin-1-ium-2-one (PubChem CID 853470) has the molecular formula C8H13N2O+ and a molecular weight of 153.20 g/mol. Its IUPAC name is 1,3,4,6-tetramethylpyrimidin-1-ium-2-one.

Molecular Properties

Compound Name1,3,4,6-tetramethylpyrimidin-1-ium-2-one
PubChem CID853470
Molecular FormulaC8H13N2O+
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC Name1,3,4,6-tetramethylpyrimidin-1-ium-2-one
SMILESCc1cc(C)[n+](C)c(=O)n1C
InChIInChI=1S/C8H13N2O/c1-6-5-7(2)10(4)8(11)9(6)3/h5H,1-4H3/q+1
InChIKeyLCSVZINEBUAYAQ-UHFFFAOYSA-N
XLogP-0.17
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 5-0.17
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 1,3,4,6-tetramethylpyrimidin-1-ium-2-one?
The IUPAC name of 1,3,4,6-tetramethylpyrimidin-1-ium-2-one (CID 853470) is 1,3,4,6-tetramethylpyrimidin-1-ium-2-one.
What is the SMILES notation for 1,3,4,6-tetramethylpyrimidin-1-ium-2-one?
The canonical SMILES for 1,3,4,6-tetramethylpyrimidin-1-ium-2-one is Cc1cc(C)[n+](C)c(=O)n1C.
What is the InChIKey of 1,3,4,6-tetramethylpyrimidin-1-ium-2-one?
The InChIKey is LCSVZINEBUAYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O/c1-6-5-7(2)10(4)8(11)9(6)3/h5H,1-4H3/q+1.
What are the key properties of 1,3,4,6-tetramethylpyrimidin-1-ium-2-one?
1,3,4,6-tetramethylpyrimidin-1-ium-2-one has a molecular weight of 153.20 g/mol, XLogP of -0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetramethylpyrimidin-1-ium-2-one is sourced from PubChem (CID 853470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).