5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one

C7H5F5N2O — CID 135588799

IUPAC5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
SMILESCc1c(C(F)(F)C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C7H5F5N2O/c1-3-4(13-2-14-5(3)15)6(8,9)7(10,11)12/h2H,1H3,(H,13,14,15)
InChIKeyHRGBORDRQVBFEG-UHFFFAOYSA-N
MW228.12 g/mol
LogP1.73
Rot. Bonds1

About 5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one

5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one (PubChem CID 135588799) has the molecular formula C7H5F5N2O and a molecular weight of 228.12 g/mol. Its IUPAC name is 5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
PubChem CID135588799
Molecular FormulaC7H5F5N2O
Molecular Weight228.12 g/mol
Exact Mass228.03
IUPAC Name5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
SMILESCc1c(C(F)(F)C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C7H5F5N2O/c1-3-4(13-2-14-5(3)15)6(8,9)7(10,11)12/h2H,1H3,(H,13,14,15)
InChIKeyHRGBORDRQVBFEG-UHFFFAOYSA-N
XLogP1.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one (CID 135588799) is 5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one is Cc1c(C(F)(F)C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is HRGBORDRQVBFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F5N2O/c1-3-4(13-2-14-5(3)15)6(8,9)7(10,11)12/h2H,1H3,(H,13,14,15).
What are the key properties of 5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one?
5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 228.12 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135588799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).