2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C9H11F3N2O — CID 135703842

IUPAC2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H11F3N2O/c1-8(2,3)7-13-5(9(10,11)12)4-6(15)14-7/h4H,1-3H3,(H,13,14,15)
InChIKeyGSKVWYTUBVEFEC-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.09
Rot. Bonds

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

2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135703842) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135703842
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H11F3N2O/c1-8(2,3)7-13-5(9(10,11)12)4-6(15)14-7/h4H,1-3H3,(H,13,14,15)
InChIKeyGSKVWYTUBVEFEC-UHFFFAOYSA-N
XLogP2.09
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135703842) is 2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CC(C)(C)c1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is GSKVWYTUBVEFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-8(2,3)7-13-5(9(10,11)12)4-6(15)14-7/h4H,1-3H3,(H,13,14,15).
What are the key properties of 2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 220.19 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135703842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).