5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one

C7H6BrF3N2O — CID 66310852

IUPAC5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCC(F)(F)F
InChIInChI=1S/C7H6BrF3N2O/c8-5-3-12-4-13(6(5)14)2-1-7(9,10)11/h3-4H,1-2H2
InChIKeyKOWXZMIMZJDHPY-UHFFFAOYSA-N
MW271.04 g/mol
LogP1.96
Rot. Bonds2

About 5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one

5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one (PubChem CID 66310852) has the molecular formula C7H6BrF3N2O and a molecular weight of 271.04 g/mol. Its IUPAC name is 5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
PubChem CID66310852
Molecular FormulaC7H6BrF3N2O
Molecular Weight271.04 g/mol
Exact Mass269.96
IUPAC Name5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCC(F)(F)F
InChIInChI=1S/C7H6BrF3N2O/c8-5-3-12-4-13(6(5)14)2-1-7(9,10)11/h3-4H,1-2H2
InChIKeyKOWXZMIMZJDHPY-UHFFFAOYSA-N
XLogP1.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.04
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-3-methyl-4(3H)-pyrimidinone
CID 824635
5-Bromo-3-(2,2,2-trifluoroethyl)-3,4-dihydropyrimidin-4-one
CID 66307880
5-Bromo-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 66308916
5-Bromo-3-(3-fluorocyclobutyl)pyrimidin-4-one
CID 166981744
5-Bromo-3-(3,3-difluorocyclobutyl)pyrimidin-4-one
CID 166981877
5-bromo-3-[(1R,2S)-2-fluorocyclopropyl]pyrimidin-4-one
CID 166981881
5-bromo-3-[(2S)-2-fluorocyclopropyl]pyrimidin-4-one
CID 170654480
5-bromo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one
CID 170654509
5-bromo-3-[(2R)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-one
CID 170654516
(5-Bromo-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 66308318
5-Bromo-3-(difluoromethyl)-2-methylpyrimidin-4-one
CID 66308585
5-Iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66309502

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one (CID 66310852) is 5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one is O=c1c(Br)cncn1CCC(F)(F)F.
What is the InChIKey of 5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The InChIKey is KOWXZMIMZJDHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O/c8-5-3-12-4-13(6(5)14)2-1-7(9,10)11/h3-4H,1-2H2.
What are the key properties of 5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one has a molecular weight of 271.04 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one is sourced from PubChem (CID 66310852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).