4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one

C12H21N2O+ — CID 12097245

IUPAC4,6-dimethyl-1,3-dipropylpyrimidin-1-ium-2-one
SMILESCCCN1C(=CC(=[N+](C1=O)CCC)C)C
InChIInChI=1S/C12H21N2O/c1-5-7-13-10(3)9-11(4)14(8-6-2)12(13)15/h9H,5-8H2,1-4H3/q+1
InChIKeyXHPNJLKPDMXWTA-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.80
Rot. Bonds4

About 4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one

4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one (PubChem CID 12097245) has the molecular formula C12H21N2O+ and a molecular weight of 209.31 g/mol. Its IUPAC name is 4,6-dimethyl-1,3-dipropylpyrimidin-1-ium-2-one.

Molecular Properties

Compound Name4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one
PubChem CID12097245
Molecular FormulaC12H21N2O+
Molecular Weight209.31 g/mol
Exact Mass209.17
IUPAC Name4,6-dimethyl-1,3-dipropylpyrimidin-1-ium-2-one
SMILESCCCN1C(=CC(=[N+](C1=O)CCC)C)C
InChIInChI=1S/C12H21N2O/c1-5-7-13-10(3)9-11(4)14(8-6-2)12(13)15/h9H,5-8H2,1-4H3/q+1
InChIKeyXHPNJLKPDMXWTA-UHFFFAOYSA-N
XLogP1.80
TPSA23.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity288

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.80
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 4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one?
The IUPAC name of 4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one (CID 12097245) is 4,6-dimethyl-1,3-dipropylpyrimidin-1-ium-2-one.
What is the SMILES notation for 4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one?
The canonical SMILES for 4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one is CCCN1C(=CC(=[N+](C1=O)CCC)C)C.
What is the InChIKey of 4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one?
The InChIKey is XHPNJLKPDMXWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O/c1-5-7-13-10(3)9-11(4)14(8-6-2)12(13)15/h9H,5-8H2,1-4H3/q+1.
What are the key properties of 4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one?
4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one has a molecular weight of 209.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one is sourced from PubChem (CID 12097245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).