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

C10H15BrN2O — CID 67041362

IUPAC1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one bromide
SMILESC=CCn1c(C)cc(C)[n+](C)c1=O.[Br-]
InChIInChI=1S/C10H15N2O.BrH/c1-5-6-12-9(3)7-8(2)11(4)10(12)13;/h5,7H,1,6H2,2-4H3;1H/q+1;/p-1
InChIKeyMXLYJLRYSCKFPK-UHFFFAOYSA-M
MW259.15 g/mol
LogP-2.52
Rot. Bonds2

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

1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one bromide (PubChem CID 67041362) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one bromide.

Molecular Properties

Compound Name1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one bromide
PubChem CID67041362
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one bromide
SMILESC=CCn1c(C)cc(C)[n+](C)c1=O.[Br-]
InChIInChI=1S/C10H15N2O.BrH/c1-5-6-12-9(3)7-8(2)11(4)10(12)13;/h5,7H,1,6H2,2-4H3;1H/q+1;/p-1
InChIKeyMXLYJLRYSCKFPK-UHFFFAOYSA-M
XLogP-2.52
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 5-2.52
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 bromide?
The IUPAC name of 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one bromide (CID 67041362) is 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one bromide.
What is the SMILES notation for 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one bromide?
The canonical SMILES for 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one bromide is C=CCn1c(C)cc(C)[n+](C)c1=O.[Br-].
What is the InChIKey of 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one bromide?
The InChIKey is MXLYJLRYSCKFPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15N2O.BrH/c1-5-6-12-9(3)7-8(2)11(4)10(12)13;/h5,7H,1,6H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one bromide?
1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one bromide has a molecular weight of 259.15 g/mol, XLogP of -2.52, 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 bromide is sourced from PubChem (CID 67041362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).