4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

C11H15F3N2O2 — CID 136842425

IUPAC4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C11H15F3N2O2/c1-2-3-8-6-10(17)16-9(15-8)4-5-18-7-11(12,13)14/h6H,2-5,7H2,1H3,(H,15,16,17)
InChIKeyQCBJQHVFSRRKHV-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.84
Rot. Bonds6

About 4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842425) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842425
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C11H15F3N2O2/c1-2-3-8-6-10(17)16-9(15-8)4-5-18-7-11(12,13)14/h6H,2-5,7H2,1H3,(H,15,16,17)
InChIKeyQCBJQHVFSRRKHV-UHFFFAOYSA-N
XLogP1.84
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842425) is 4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1.
What is the InChIKey of 4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is QCBJQHVFSRRKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-2-3-8-6-10(17)16-9(15-8)4-5-18-7-11(12,13)14/h6H,2-5,7H2,1H3,(H,15,16,17).
What are the key properties of 4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 264.25 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).