1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione

C20H16F3N3O3 — CID 1384161

IUPAC1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(/C=N/c3cccc(C(F)(F)F)c3)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C20H16F3N3O3/c1-11-6-7-15(8-12(11)2)26-18(28)16(17(27)25-19(26)29)10-24-14-5-3-4-13(9-14)20(21,22)23/h3-10,28H,1-2H3,(H,25,27,29)/b24-10+
InChIKeyMFLFGKUMMIPIFT-YSURURNPSA-N
MW403.36 g/mol
LogP3.62
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione

1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione (PubChem CID 1384161) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione
PubChem CID1384161
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(/C=N/c3cccc(C(F)(F)F)c3)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C20H16F3N3O3/c1-11-6-7-15(8-12(11)2)26-18(28)16(17(27)25-19(26)29)10-24-14-5-3-4-13(9-14)20(21,22)23/h3-10,28H,1-2H3,(H,25,27,29)/b24-10+
InChIKeyMFLFGKUMMIPIFT-YSURURNPSA-N
XLogP3.62
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione (CID 1384161) is 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione is Cc1ccc(-n2c(O)c(/C=N/c3cccc(C(F)(F)F)c3)c(=O)[nH]c2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione?
The InChIKey is MFLFGKUMMIPIFT-YSURURNPSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-11-6-7-15(8-12(11)2)26-18(28)16(17(27)25-19(26)29)10-24-14-5-3-4-13(9-14)20(21,22)23/h3-10,28H,1-2H3,(H,25,27,29)/b24-10+.
What are the key properties of 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione?
1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione has a molecular weight of 403.36 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-6-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 1384161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).