5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one

C8H8BrF3N2O — CID 66310946

IUPAC5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCC(F)(F)F
InChIInChI=1S/C8H8BrF3N2O/c1-5-13-4-6(9)7(15)14(5)3-2-8(10,11)12/h4H,2-3H2,1H3
InChIKeyVRRACULAONUZKC-UHFFFAOYSA-N
MW285.06 g/mol
LogP2.27
Rot. Bonds2

About 5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one

5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one (PubChem CID 66310946) has the molecular formula C8H8BrF3N2O and a molecular weight of 285.06 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
PubChem CID66310946
Molecular FormulaC8H8BrF3N2O
Molecular Weight285.06 g/mol
Exact Mass283.98
IUPAC Name5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCC(F)(F)F
InChIInChI=1S/C8H8BrF3N2O/c1-5-13-4-6(9)7(15)14(5)3-2-8(10,11)12/h4H,2-3H2,1H3
InChIKeyVRRACULAONUZKC-UHFFFAOYSA-N
XLogP2.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one (CID 66310946) is 5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCC(F)(F)F.
What is the InChIKey of 5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The InChIKey is VRRACULAONUZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O/c1-5-13-4-6(9)7(15)14(5)3-2-8(10,11)12/h4H,2-3H2,1H3.
What are the key properties of 5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one has a molecular weight of 285.06 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one is sourced from PubChem (CID 66310946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).