5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione

C12H9F3N2O2 — CID 11777893

IUPAC5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-7(2-4-9)5-8-6-16-11(19)17-10(8)18/h1-4,6H,5H2,(H2,16,17,18,19)
InChIKeyNTZYTWPREGEBLQ-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.67
Rot. Bonds2

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

5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 11777893) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID11777893
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-7(2-4-9)5-8-6-16-11(19)17-10(8)18/h1-4,6H,5H2,(H2,16,17,18,19)
InChIKeyNTZYTWPREGEBLQ-UHFFFAOYSA-N
XLogP1.67
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione (CID 11777893) is 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is NTZYTWPREGEBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-7(2-4-9)5-8-6-16-11(19)17-10(8)18/h1-4,6H,5H2,(H2,16,17,18,19).
What are the key properties of 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 270.21 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11777893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).