5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one

C7H6BrF3N2O — CID 79953717

IUPAC5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCC(F)(F)F)ncc1Br
InChIInChI=1S/C7H6BrF3N2O/c8-4-3-12-5(13-6(4)14)1-2-7(9,10)11/h3H,1-2H2,(H,12,13,14)
InChIKeyXVCMOWDBAARMMX-UHFFFAOYSA-N
MW271.04 g/mol
LogP2.03
Rot. Bonds2

About 5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one

5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (PubChem CID 79953717) has the molecular formula C7H6BrF3N2O and a molecular weight of 271.04 g/mol. Its IUPAC name is 5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
PubChem CID79953717
Molecular FormulaC7H6BrF3N2O
Molecular Weight271.04 g/mol
Exact Mass269.96
IUPAC Name5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCC(F)(F)F)ncc1Br
InChIInChI=1S/C7H6BrF3N2O/c8-4-3-12-5(13-6(4)14)1-2-7(9,10)11/h3H,1-2H2,(H,12,13,14)
InChIKeyXVCMOWDBAARMMX-UHFFFAOYSA-N
XLogP2.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.04
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (CID 79953717) is 5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is O=c1[nH]c(CCC(F)(F)F)ncc1Br.
What is the InChIKey of 5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The InChIKey is XVCMOWDBAARMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O/c8-4-3-12-5(13-6(4)14)1-2-7(9,10)11/h3H,1-2H2,(H,12,13,14).
What are the key properties of 5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one has a molecular weight of 271.04 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79953717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).