2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C9H9F3N2O — CID 135665929

IUPAC2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESC=CCc1c(C(F)(F)F)nc(C)[nH]c1=O
InChIInChI=1S/C9H9F3N2O/c1-3-4-6-7(9(10,11)12)13-5(2)14-8(6)15/h3H,1,4H2,2H3,(H,13,14,15)
InChIKeyXSHJYKPPLVFIJJ-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.83
Rot. Bonds2

About 2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135665929) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135665929
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESC=CCc1c(C(F)(F)F)nc(C)[nH]c1=O
InChIInChI=1S/C9H9F3N2O/c1-3-4-6-7(9(10,11)12)13-5(2)14-8(6)15/h3H,1,4H2,2H3,(H,13,14,15)
InChIKeyXSHJYKPPLVFIJJ-UHFFFAOYSA-N
XLogP1.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135665929) is 2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is C=CCc1c(C(F)(F)F)nc(C)[nH]c1=O.
What is the InChIKey of 2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is XSHJYKPPLVFIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-3-4-6-7(9(10,11)12)13-5(2)14-8(6)15/h3H,1,4H2,2H3,(H,13,14,15).
What are the key properties of 2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 218.18 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135665929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).