2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one

C13H10BrF3N2O2 — CID 63612282

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]c1=O
InChIInChI=1S/C13H10BrF3N2O2/c1-2-7-11(20)18-10(19-12(7)21)8-4-3-6(14)5-9(8)13(15,16)17/h3-5H,2H2,1H3,(H2,18,19,20,21)
InChIKeyCTQYPUJTTAESHH-UHFFFAOYSA-N
MW363.13 g/mol
LogP3.49
Rot. Bonds2

About 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one

2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 63612282) has the molecular formula C13H10BrF3N2O2 and a molecular weight of 363.13 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID63612282
Molecular FormulaC13H10BrF3N2O2
Molecular Weight363.13 g/mol
Exact Mass361.99
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]c1=O
InChIInChI=1S/C13H10BrF3N2O2/c1-2-7-11(20)18-10(19-12(7)21)8-4-3-6(14)5-9(8)13(15,16)17/h3-5H,2H2,1H3,(H2,18,19,20,21)
InChIKeyCTQYPUJTTAESHH-UHFFFAOYSA-N
XLogP3.49
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.13
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (CID 63612282) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one is CCc1c(O)nc(-c2ccc(Br)cc2C(F)(F)F)[nH]c1=O.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is CTQYPUJTTAESHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2/c1-2-7-11(20)18-10(19-12(7)21)8-4-3-6(14)5-9(8)13(15,16)17/h3-5H,2H2,1H3,(H2,18,19,20,21).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 363.13 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 63612282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).