3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one

C7H11N2O+ — CID 44725550

IUPAC3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one
SMILESCc1cc(C)[n+](C)c(=O)[nH]1
InChIInChI=1S/C7H10N2O/c1-5-4-6(2)9(3)7(10)8-5/h4H,1-3H3/p+1
InChIKeyDFIRQBAOBSARLW-UHFFFAOYSA-O
MW139.18 g/mol
LogP-0.18
Rot. Bonds

About 3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one

3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one (PubChem CID 44725550) has the molecular formula C7H11N2O+ and a molecular weight of 139.18 g/mol. Its IUPAC name is 3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one.

Molecular Properties

Compound Name3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one
PubChem CID44725550
Molecular FormulaC7H11N2O+
Molecular Weight139.18 g/mol
Exact Mass139.09
IUPAC Name3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one
SMILESCc1cc(C)[n+](C)c(=O)[nH]1
InChIInChI=1S/C7H10N2O/c1-5-4-6(2)9(3)7(10)8-5/h4H,1-3H3/p+1
InChIKeyDFIRQBAOBSARLW-UHFFFAOYSA-O
XLogP-0.18
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
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 3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one?
The IUPAC name of 3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one (CID 44725550) is 3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one.
What is the SMILES notation for 3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one?
The canonical SMILES for 3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one is Cc1cc(C)[n+](C)c(=O)[nH]1.
What is the InChIKey of 3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one?
The InChIKey is DFIRQBAOBSARLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2O/c1-5-4-6(2)9(3)7(10)8-5/h4H,1-3H3/p+1.
What are the key properties of 3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one?
3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one has a molecular weight of 139.18 g/mol, XLogP of -0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trimethyl-1H-pyrimidin-3-ium-2-one is sourced from PubChem (CID 44725550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).