5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one

C7H8BrFN2O — CID 135741913

IUPAC5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one
SMILESCC(C)(F)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H8BrFN2O/c1-7(2,9)5-4(8)6(12)11-3-10-5/h3H,1-2H3,(H,10,11,12)
InChIKeyKPCCJNFMHKGTJS-UHFFFAOYSA-N
MW235.06 g/mol
LogP1.74
Rot. Bonds1

About 5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one

5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one (PubChem CID 135741913) has the molecular formula C7H8BrFN2O and a molecular weight of 235.06 g/mol. Its IUPAC name is 5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one
PubChem CID135741913
Molecular FormulaC7H8BrFN2O
Molecular Weight235.06 g/mol
Exact Mass233.98
IUPAC Name5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one
SMILESCC(C)(F)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H8BrFN2O/c1-7(2,9)5-4(8)6(12)11-3-10-5/h3H,1-2H3,(H,10,11,12)
InChIKeyKPCCJNFMHKGTJS-UHFFFAOYSA-N
XLogP1.74
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.06
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one (CID 135741913) is 5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one is CC(C)(F)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is KPCCJNFMHKGTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrFN2O/c1-7(2,9)5-4(8)6(12)11-3-10-5/h3H,1-2H3,(H,10,11,12).
What are the key properties of 5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one?
5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 235.06 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135741913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).