4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

C11H12F4N2O2 — CID 136890422

IUPAC4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C2CC2)nc(COCC(F)(F)C(F)F)[nH]1
InChIInChI=1S/C11H12F4N2O2/c12-10(13)11(14,15)5-19-4-8-16-7(6-1-2-6)3-9(18)17-8/h3,6,10H,1-2,4-5H2,(H,16,17,18)
InChIKeyBOURDAOMIBSWGX-UHFFFAOYSA-N
MW280.22 g/mol
LogP2.06
Rot. Bonds6

About 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890422) has the molecular formula C11H12F4N2O2 and a molecular weight of 280.22 g/mol. Its IUPAC name is 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890422
Molecular FormulaC11H12F4N2O2
Molecular Weight280.22 g/mol
Exact Mass280.08
IUPAC Name4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C2CC2)nc(COCC(F)(F)C(F)F)[nH]1
InChIInChI=1S/C11H12F4N2O2/c12-10(13)11(14,15)5-19-4-8-16-7(6-1-2-6)3-9(18)17-8/h3,6,10H,1-2,4-5H2,(H,16,17,18)
InChIKeyBOURDAOMIBSWGX-UHFFFAOYSA-N
XLogP2.06
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890402
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-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890406
4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890407
4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890408
4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890409
5-iodo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890434
5-iodo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890446
5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890451
5-bromo-4-cyclopropyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890452
4-cyclopropyl-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890453

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890422) is 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is O=c1cc(C2CC2)nc(COCC(F)(F)C(F)F)[nH]1.
What is the InChIKey of 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is BOURDAOMIBSWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O2/c12-10(13)11(14,15)5-19-4-8-16-7(6-1-2-6)3-9(18)17-8/h3,6,10H,1-2,4-5H2,(H,16,17,18).
What are the key properties of 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 280.22 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).