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

C10H13F3N2O2 — CID 122239174

IUPAC6-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione
SMILESCCCCc1cc(=O)n(CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C10H13F3N2O2/c1-2-3-4-7-5-8(16)15(9(17)14-7)6-10(11,12)13/h5H,2-4,6H2,1H3,(H,14,17)
InChIKeyNMBWGLMWWJVFPQ-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.44
Rot. Bonds4

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

6-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione (PubChem CID 122239174) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 6-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione
PubChem CID122239174
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name6-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione
SMILESCCCCc1cc(=O)n(CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C10H13F3N2O2/c1-2-3-4-7-5-8(16)15(9(17)14-7)6-10(11,12)13/h5H,2-4,6H2,1H3,(H,14,17)
InChIKeyNMBWGLMWWJVFPQ-UHFFFAOYSA-N
XLogP1.44
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione (CID 122239174) is 6-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione is CCCCc1cc(=O)n(CC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 6-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is NMBWGLMWWJVFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-2-3-4-7-5-8(16)15(9(17)14-7)6-10(11,12)13/h5H,2-4,6H2,1H3,(H,14,17).
What are the key properties of 6-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione?
6-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 250.22 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-(2,2,2-trifluoroethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 122239174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).