3,5-dimethyl-1H-pyrimidin-3-ium-6-one

C6H9N2O+ — CID 21021531

IUPAC3,5-dimethyl-1H-pyrimidin-3-ium-6-one
SMILESCc1c[n+](C)c[nH]c1=O
InChIInChI=1S/C6H8N2O/c1-5-3-8(2)4-7-6(5)9/h3-4H,1-2H3/p+1
InChIKeyNKVCWXBOVUSSMU-UHFFFAOYSA-O
MW125.15 g/mol
LogP-0.49
Rot. Bonds

About 3,5-dimethyl-1H-pyrimidin-3-ium-6-one

3,5-dimethyl-1H-pyrimidin-3-ium-6-one (PubChem CID 21021531) has the molecular formula C6H9N2O+ and a molecular weight of 125.15 g/mol. Its IUPAC name is 3,5-dimethyl-1H-pyrimidin-3-ium-6-one.

Molecular Properties

Compound Name3,5-dimethyl-1H-pyrimidin-3-ium-6-one
PubChem CID21021531
Molecular FormulaC6H9N2O+
Molecular Weight125.15 g/mol
Exact Mass125.07
IUPAC Name3,5-dimethyl-1H-pyrimidin-3-ium-6-one
SMILESCc1c[n+](C)c[nH]c1=O
InChIInChI=1S/C6H8N2O/c1-5-3-8(2)4-7-6(5)9/h3-4H,1-2H3/p+1
InChIKeyNKVCWXBOVUSSMU-UHFFFAOYSA-O
XLogP-0.49
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 5-0.49
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 3,5-dimethyl-1H-pyrimidin-3-ium-6-one?
The IUPAC name of 3,5-dimethyl-1H-pyrimidin-3-ium-6-one (CID 21021531) is 3,5-dimethyl-1H-pyrimidin-3-ium-6-one.
What is the SMILES notation for 3,5-dimethyl-1H-pyrimidin-3-ium-6-one?
The canonical SMILES for 3,5-dimethyl-1H-pyrimidin-3-ium-6-one is Cc1c[n+](C)c[nH]c1=O.
What is the InChIKey of 3,5-dimethyl-1H-pyrimidin-3-ium-6-one?
The InChIKey is NKVCWXBOVUSSMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N2O/c1-5-3-8(2)4-7-6(5)9/h3-4H,1-2H3/p+1.
What are the key properties of 3,5-dimethyl-1H-pyrimidin-3-ium-6-one?
3,5-dimethyl-1H-pyrimidin-3-ium-6-one has a molecular weight of 125.15 g/mol, XLogP of -0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1H-pyrimidin-3-ium-6-one is sourced from PubChem (CID 21021531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).