1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium

C14H19N2+ — CID 102504619

IUPAC1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium
SMILESC=Cc1ccc(CN2C=[N+](C)CCC2)cc1
InChIInChI=1S/C14H19N2/c1-3-13-5-7-14(8-6-13)11-16-10-4-9-15(2)12-16/h3,5-8,12H,1,4,9-11H2,2H3/q+1
InChIKeyWVQJVSATXIZREC-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.21
Rot. Bonds3

About 1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium

1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium (PubChem CID 102504619) has the molecular formula C14H19N2+ and a molecular weight of 215.32 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium.

Molecular Properties

Compound Name1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium
PubChem CID102504619
Molecular FormulaC14H19N2+
Molecular Weight215.32 g/mol
Exact Mass215.15
IUPAC Name1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium
SMILESC=Cc1ccc(CN2C=[N+](C)CCC2)cc1
InChIInChI=1S/C14H19N2/c1-3-13-5-7-14(8-6-13)11-16-10-4-9-15(2)12-16/h3,5-8,12H,1,4,9-11H2,2H3/q+1
InChIKeyWVQJVSATXIZREC-UHFFFAOYSA-N
XLogP2.21
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.21
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 1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium?
The IUPAC name of 1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium (CID 102504619) is 1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium.
What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium?
The canonical SMILES for 1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium is C=Cc1ccc(CN2C=[N+](C)CCC2)cc1.
What is the InChIKey of 1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium?
The InChIKey is WVQJVSATXIZREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2/c1-3-13-5-7-14(8-6-13)11-16-10-4-9-15(2)12-16/h3,5-8,12H,1,4,9-11H2,2H3/q+1.
What are the key properties of 1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium?
1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium has a molecular weight of 215.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylphenyl)methyl]-3-methyl-5,6-dihydro-4H-pyrimidin-3-ium is sourced from PubChem (CID 102504619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).