4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride

C19H17ClN2 — CID 24799454

IUPAC4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride
SMILESC=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccccc1.[Cl-]
InChIInChI=1S/C19H17N2.ClH/c1-16(17-8-4-2-5-9-17)14-21-13-12-19(20-15-21)18-10-6-3-7-11-18;/h2-13,15H,1,14H2;1H/q+1;/p-1
InChIKeyPSURGBCGOURFEA-UHFFFAOYSA-M
MW308.81 g/mol
LogP0.75
Rot. Bonds4

About 4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride

4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride (PubChem CID 24799454) has the molecular formula C19H17ClN2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride.

Molecular Properties

Compound Name4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride
PubChem CID24799454
Molecular FormulaC19H17ClN2
Molecular Weight308.81 g/mol
Exact Mass308.11
IUPAC Name4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride
SMILESC=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccccc1.[Cl-]
InChIInChI=1S/C19H17N2.ClH/c1-16(17-8-4-2-5-9-17)14-21-13-12-19(20-15-21)18-10-6-3-7-11-18;/h2-13,15H,1,14H2;1H/q+1;/p-1
InChIKeyPSURGBCGOURFEA-UHFFFAOYSA-M
XLogP0.75
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 50.75
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-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride?
The IUPAC name of 4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride (CID 24799454) is 4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride.
What is the SMILES notation for 4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride?
The canonical SMILES for 4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride is C=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccccc1.[Cl-].
What is the InChIKey of 4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride?
The InChIKey is PSURGBCGOURFEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17N2.ClH/c1-16(17-8-4-2-5-9-17)14-21-13-12-19(20-15-21)18-10-6-3-7-11-18;/h2-13,15H,1,14H2;1H/q+1;/p-1.
What are the key properties of 4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride?
4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride has a molecular weight of 308.81 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(2-phenylprop-2-enyl)pyrimidin-1-ium chloride is sourced from PubChem (CID 24799454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).