4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C12H15F3N2O2 — CID 136890462

IUPAC4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C2CCCC2)nc(COCC(F)(F)F)[nH]1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)7-19-6-10-16-9(5-11(18)17-10)8-3-1-2-4-8/h5,8H,1-4,6-7H2,(H,16,17,18)
InChIKeyBXCSVYSUMRMJRL-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.51
Rot. Bonds4

About 4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890462) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890462
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C2CCCC2)nc(COCC(F)(F)F)[nH]1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)7-19-6-10-16-9(5-11(18)17-10)8-3-1-2-4-8/h5,8H,1-4,6-7H2,(H,16,17,18)
InChIKeyBXCSVYSUMRMJRL-UHFFFAOYSA-N
XLogP2.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136729542
4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842479
4-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842480
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890404
4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890405
4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890409
4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890422
4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890458
4-cyclopentyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890461
5-bromo-4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890463
4-cyclopentyl-5-iodo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890464
4-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136964446

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890462) is 4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is O=c1cc(C2CCCC2)nc(COCC(F)(F)F)[nH]1.
What is the InChIKey of 4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is BXCSVYSUMRMJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)7-19-6-10-16-9(5-11(18)17-10)8-3-1-2-4-8/h5,8H,1-4,6-7H2,(H,16,17,18).
What are the key properties of 4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 276.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).