4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C17H16F3N3O — CID 5349936

IUPAC4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(/C=C/c2ccc(N3CCCC3)cc2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C17H16F3N3O/c18-17(19,20)15-11-13(21-16(24)22-15)6-3-12-4-7-14(8-5-12)23-9-1-2-10-23/h3-8,11H,1-2,9-10H2,(H,21,22,24)/b6-3+
InChIKeyQVILAMQEWHPVDX-ZZXKWVIFSA-N
MW335.33 g/mol
LogP3.56
Rot. Bonds3

About 4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 5349936) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is 4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID5349936
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(/C=C/c2ccc(N3CCCC3)cc2)cc(C(F)(F)F)[nH]1
InChIInChI=1S/C17H16F3N3O/c18-17(19,20)15-11-13(21-16(24)22-15)6-3-12-4-7-14(8-5-12)23-9-1-2-10-23/h3-8,11H,1-2,9-10H2,(H,21,22,24)/b6-3+
InChIKeyQVILAMQEWHPVDX-ZZXKWVIFSA-N
XLogP3.56
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 5349936) is 4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is O=c1nc(/C=C/c2ccc(N3CCCC3)cc2)cc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is QVILAMQEWHPVDX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H16F3N3O/c18-17(19,20)15-11-13(21-16(24)22-15)6-3-12-4-7-14(8-5-12)23-9-1-2-10-23/h3-8,11H,1-2,9-10H2,(H,21,22,24)/b6-3+.
What are the key properties of 4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 335.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 5349936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).