3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C12H6Cl3F3N2O2 — CID 21478111

IUPAC3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1Cc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C12H6Cl3F3N2O2/c13-6-1-5(10(15)7(14)2-6)4-20-9(21)3-8(12(16,17)18)19-11(20)22/h1-3H,4H2,(H,19,22)
InChIKeyXZSOSJSSRFSOMK-UHFFFAOYSA-N
MW373.55 g/mol
LogP3.56
Rot. Bonds2

About 3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 21478111) has the molecular formula C12H6Cl3F3N2O2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID21478111
Molecular FormulaC12H6Cl3F3N2O2
Molecular Weight373.55 g/mol
Exact Mass371.94
IUPAC Name3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1Cc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C12H6Cl3F3N2O2/c13-6-1-5(10(15)7(14)2-6)4-20-9(21)3-8(12(16,17)18)19-11(20)22/h1-3H,4H2,(H,19,22)
InChIKeyXZSOSJSSRFSOMK-UHFFFAOYSA-N
XLogP3.56
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 21478111) is 3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1cc(C(F)(F)F)[nH]c(=O)n1Cc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is XZSOSJSSRFSOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3F3N2O2/c13-6-1-5(10(15)7(14)2-6)4-20-9(21)3-8(12(16,17)18)19-11(20)22/h1-3H,4H2,(H,19,22).
What are the key properties of 3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 373.55 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,5-trichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 21478111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).