6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione

C9H11F3N2O2 — CID 122239168

IUPAC6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione
SMILESCC(C)c1cc(=O)n(CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C9H11F3N2O2/c1-5(2)6-3-7(15)14(8(16)13-6)4-9(10,11)12/h3,5H,4H2,1-2H3,(H,13,16)
InChIKeyQVKUTLPSXLGMDZ-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.22
Rot. Bonds2

About 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione

6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione (PubChem CID 122239168) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione
PubChem CID122239168
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione
SMILESCC(C)c1cc(=O)n(CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C9H11F3N2O2/c1-5(2)6-3-7(15)14(8(16)13-6)4-9(10,11)12/h3,5H,4H2,1-2H3,(H,13,16)
InChIKeyQVKUTLPSXLGMDZ-UHFFFAOYSA-N
XLogP1.22
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione (CID 122239168) is 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione is CC(C)c1cc(=O)n(CC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is QVKUTLPSXLGMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5(2)6-3-7(15)14(8(16)13-6)4-9(10,11)12/h3,5H,4H2,1-2H3,(H,13,16).
What are the key properties of 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 236.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 122239168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).