6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

C11H12ClF3N2O2 — CID 114584783

IUPAC6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1cc(Cl)nc(C2CC2)n1CCOCC(F)(F)F
InChIInChI=1S/C11H12ClF3N2O2/c12-8-5-9(18)17(10(16-8)7-1-2-7)3-4-19-6-11(13,14)15/h5,7H,1-4,6H2
InChIKeyJSPLWTNWQFDDJT-UHFFFAOYSA-N
MW296.68 g/mol
LogP2.35
Rot. Bonds5

About 6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (PubChem CID 114584783) has the molecular formula C11H12ClF3N2O2 and a molecular weight of 296.68 g/mol. Its IUPAC name is 6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
PubChem CID114584783
Molecular FormulaC11H12ClF3N2O2
Molecular Weight296.68 g/mol
Exact Mass296.05
IUPAC Name6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1cc(Cl)nc(C2CC2)n1CCOCC(F)(F)F
InChIInChI=1S/C11H12ClF3N2O2/c12-8-5-9(18)17(10(16-8)7-1-2-7)3-4-19-6-11(13,14)15/h5,7H,1-4,6H2
InChIKeyJSPLWTNWQFDDJT-UHFFFAOYSA-N
XLogP2.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (CID 114584783) is 6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is O=c1cc(Cl)nc(C2CC2)n1CCOCC(F)(F)F.
What is the InChIKey of 6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The InChIKey is JSPLWTNWQFDDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2/c12-8-5-9(18)17(10(16-8)7-1-2-7)3-4-19-6-11(13,14)15/h5,7H,1-4,6H2.
What are the key properties of 6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one has a molecular weight of 296.68 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114584783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).