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

C6H5F3N2O — CID 135416727

IUPAC2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C6H5F3N2O/c1-3-10-4(6(7,8)9)2-5(12)11-3/h2H,1H3,(H,10,11,12)
InChIKeyDBDRDWKBAGNHHS-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.10
Rot. Bonds

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

2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135416727) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135416727
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C6H5F3N2O/c1-3-10-4(6(7,8)9)2-5(12)11-3/h2H,1H3,(H,10,11,12)
InChIKeyDBDRDWKBAGNHHS-UHFFFAOYSA-N
XLogP1.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135416727) is 2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is DBDRDWKBAGNHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c1-3-10-4(6(7,8)9)2-5(12)11-3/h2H,1H3,(H,10,11,12).
What are the key properties of 2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 178.11 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135416727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).