3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione

C20H16ClF3N2O2 — CID 130182856

IUPAC3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)(c1ccc(Cl)cc1)n1c(=O)cc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C20H16ClF3N2O2/c1-19(2,13-7-9-15(21)10-8-13)26-17(27)11-16(25-18(26)28)12-3-5-14(6-4-12)20(22,23)24/h3-11H,1-2H3,(H,25,28)
InChIKeyOJXLBIKKBOZNRV-UHFFFAOYSA-N
MW408.81 g/mol
LogP4.66
Rot. Bonds3

About 3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione

3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione (PubChem CID 130182856) has the molecular formula C20H16ClF3N2O2 and a molecular weight of 408.81 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
PubChem CID130182856
Molecular FormulaC20H16ClF3N2O2
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)(c1ccc(Cl)cc1)n1c(=O)cc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C20H16ClF3N2O2/c1-19(2,13-7-9-15(21)10-8-13)26-17(27)11-16(25-18(26)28)12-3-5-14(6-4-12)20(22,23)24/h3-11H,1-2H3,(H,25,28)
InChIKeyOJXLBIKKBOZNRV-UHFFFAOYSA-N
XLogP4.66
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione (CID 130182856) is 3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione is CC(C)(c1ccc(Cl)cc1)n1c(=O)cc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
The InChIKey is OJXLBIKKBOZNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2/c1-19(2,13-7-9-15(21)10-8-13)26-17(27)11-16(25-18(26)28)12-3-5-14(6-4-12)20(22,23)24/h3-11H,1-2H3,(H,25,28).
What are the key properties of 3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione?
3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione has a molecular weight of 408.81 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)propan-2-yl]-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 130182856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).