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

C9H9F3N2O — CID 135975532

IUPAC4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C2CC2)nc(CC(F)(F)F)[nH]1
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)4-7-13-6(5-1-2-5)3-8(15)14-7/h3,5H,1-2,4H2,(H,13,14,15)
InChIKeyOGOYFEXWOVQKFI-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.75
Rot. Bonds2

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

4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 135975532) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID135975532
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C2CC2)nc(CC(F)(F)F)[nH]1
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)4-7-13-6(5-1-2-5)3-8(15)14-7/h3,5H,1-2,4H2,(H,13,14,15)
InChIKeyOGOYFEXWOVQKFI-UHFFFAOYSA-N
XLogP1.75
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 135975532) is 4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is O=c1cc(C2CC2)nc(CC(F)(F)F)[nH]1.
What is the InChIKey of 4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is OGOYFEXWOVQKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c10-9(11,12)4-7-13-6(5-1-2-5)3-8(15)14-7/h3,5H,1-2,4H2,(H,13,14,15).
What are the key properties of 4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 218.18 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135975532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).