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

C11H13F3N2O2 — CID 137012987

IUPAC4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1cc(C2CC2)nc(CCOCC(F)(F)F)[nH]1
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)6-18-4-3-9-15-8(7-1-2-7)5-10(17)16-9/h5,7H,1-4,6H2,(H,15,16,17)
InChIKeyPJQGAHRAQUGKBG-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.77
Rot. Bonds5

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

4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 137012987) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID137012987
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESO=c1cc(C2CC2)nc(CCOCC(F)(F)F)[nH]1
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)6-18-4-3-9-15-8(7-1-2-7)5-10(17)16-9/h5,7H,1-4,6H2,(H,15,16,17)
InChIKeyPJQGAHRAQUGKBG-UHFFFAOYSA-N
XLogP1.77
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.77
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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Related Compounds

2-Cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-ol
CID 136368334
4-cyclopropyl-2-(1,1-difluoroethyl)-1H-pyrimidin-6-one
CID 170352103
4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135975532
4-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055371
4-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055374
4-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288746
4-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288752
4-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288772
4-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136298745
4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136298871
4-cyclopropyl-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802829
2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one
CID 136842422

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 137012987) is 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is O=c1cc(C2CC2)nc(CCOCC(F)(F)F)[nH]1.
What is the InChIKey of 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is PJQGAHRAQUGKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c12-11(13,14)6-18-4-3-9-15-8(7-1-2-7)5-10(17)16-9/h5,7H,1-4,6H2,(H,15,16,17).
What are the key properties of 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 262.23 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137012987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).