1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one

C10H15N2O+ — CID 59211357

IUPAC1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one
SMILESC=CCn1c(C)cc(C)[n+](C)c1=O
InChIInChI=1S/C10H15N2O/c1-5-6-12-9(3)7-8(2)11(4)10(12)13/h5,7H,1,6H2,2-4H3/q+1
InChIKeyRUOBMDKYNRSPBV-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.48
Rot. Bonds2

About 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one

1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one (PubChem CID 59211357) has the molecular formula C10H15N2O+ and a molecular weight of 179.24 g/mol. Its IUPAC name is 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one.

Molecular Properties

Compound Name1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one
PubChem CID59211357
Molecular FormulaC10H15N2O+
Molecular Weight179.24 g/mol
Exact Mass179.12
IUPAC Name1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one
SMILESC=CCn1c(C)cc(C)[n+](C)c1=O
InChIInChI=1S/C10H15N2O/c1-5-6-12-9(3)7-8(2)11(4)10(12)13/h5,7H,1,6H2,2-4H3/q+1
InChIKeyRUOBMDKYNRSPBV-UHFFFAOYSA-N
XLogP0.48
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one?
The IUPAC name of 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one (CID 59211357) is 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one.
What is the SMILES notation for 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one?
The canonical SMILES for 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one is C=CCn1c(C)cc(C)[n+](C)c1=O.
What is the InChIKey of 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one?
The InChIKey is RUOBMDKYNRSPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2O/c1-5-6-12-9(3)7-8(2)11(4)10(12)13/h5,7H,1,6H2,2-4H3/q+1.
What are the key properties of 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one?
1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one has a molecular weight of 179.24 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one is sourced from PubChem (CID 59211357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).