6-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-4-(trifluoromethyl)pyrimidin-2(1H)-one

C15H14F3N3O — CID 5742278

IUPAC4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCN(C)C1=CC=C(C=C1)/C=C/C2=NC(=O)NC(=C2)C(F)(F)F
InChIInChI=1S/C15H14F3N3O/c1-21(2)12-7-4-10(5-8-12)3-6-11-9-13(15(16,17)18)20-14(22)19-11/h3-9H,1-2H3,(H,19,20,22)/b6-3+
InChIKeyBXUXTHMBDVRIMH-ZZXKWVIFSA-N
MW309.29 g/mol
LogP2.70
Rot. Bonds3

About 6-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-4-(trifluoromethyl)pyrimidin-2(1H)-one

6-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-4-(trifluoromethyl)pyrimidin-2(1H)-one (PubChem CID 5742278) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-4-(trifluoromethyl)pyrimidin-2(1H)-one
PubChem CID5742278
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC Name4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCN(C)C1=CC=C(C=C1)/C=C/C2=NC(=O)NC(=C2)C(F)(F)F
InChIInChI=1S/C15H14F3N3O/c1-21(2)12-7-4-10(5-8-12)3-6-11-9-13(15(16,17)18)20-14(22)19-11/h3-9H,1-2H3,(H,19,20,22)/b6-3+
InChIKeyBXUXTHMBDVRIMH-ZZXKWVIFSA-N
XLogP2.70
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity513

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Fluometuron
CID 16562
N-(4-Methylphenyl)urea
CID 12148
Urea, N,N-dimethyl-N'-(4-methylphenyl)-
CID 23549
1,3-Bis[4-(trifluoromethyl)phenyl]urea
CID 472928
Parafluron
CID 2317241
4-{(E)-2-[4-(pyrrolidin-1-yl)phenyl]ethenyl}-6-(trifluoromethyl)pyrimidin-2(1H)-one
CID 5349936
N-Methyl-N-(4-methylphenyl)urea
CID 80558
1-(2-Methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 6467850
1-Propyl-3-[4-(trifluoromethyl)phenyl]urea
CID 6468135
1-Cyclohexyl3-(4-(trifluoromethyl)phenyl)urea
CID 5053883
1-(4-Tolyl)-3-(3-trifluoromethylphenyl)urea
CID 2787267
(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-[4-(trifluoromethyl)phenyl]urea
CID 12448972

Frequently Asked Questions

What is the IUPAC name of 6-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-4-(trifluoromethyl)pyrimidin-2(1H)-one?
The IUPAC name of 6-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-4-(trifluoromethyl)pyrimidin-2(1H)-one (CID 5742278) is 4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 6-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-4-(trifluoromethyl)pyrimidin-2(1H)-one?
The canonical SMILES for 6-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-4-(trifluoromethyl)pyrimidin-2(1H)-one is CN(C)C1=CC=C(C=C1)/C=C/C2=NC(=O)NC(=C2)C(F)(F)F.
What is the InChIKey of 6-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-4-(trifluoromethyl)pyrimidin-2(1H)-one?
The InChIKey is BXUXTHMBDVRIMH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H14F3N3O/c1-21(2)12-7-4-10(5-8-12)3-6-11-9-13(15(16,17)18)20-14(22)19-11/h3-9H,1-2H3,(H,19,20,22)/b6-3+.
What are the key properties of 6-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-4-(trifluoromethyl)pyrimidin-2(1H)-one?
6-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-4-(trifluoromethyl)pyrimidin-2(1H)-one has a molecular weight of 309.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-4-(trifluoromethyl)pyrimidin-2(1H)-one is sourced from PubChem (CID 5742278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).