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

C9H11F3N2O — CID 135828001

IUPAC2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCCCc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H11F3N2O/c1-2-3-4-7-13-6(9(10,11)12)5-8(15)14-7/h5H,2-4H2,1H3,(H,13,14,15)
InChIKeyZCEQSMFZIGPZKJ-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.13
Rot. Bonds3

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

2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135828001) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135828001
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCCCc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H11F3N2O/c1-2-3-4-7-13-6(9(10,11)12)5-8(15)14-7/h5H,2-4H2,1H3,(H,13,14,15)
InChIKeyZCEQSMFZIGPZKJ-UHFFFAOYSA-N
XLogP2.13
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Hydroxy-2-methyl-6-(trifluoromethyl)pyrimidine
CID 135416727
6-methyl-2-propylpyrimidin-4(3H)-one
CID 135516607
6-Methyl-2-trifluoromethylpyrimidin-4-ol
CID 135408616
2-Cyclopropyl-6-(trifluoromethyl)pyrimidin-4-ol
CID 135438221
2-(2-aminopropan-2-yl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103366
2-Butyl-6-methyl-4-pyrimidinol
CID 135424377
4-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288750
2-(2-aminopropan-2-yl)-4-(difluoromethyl)-1H-pyrimidin-6-one;hydrochloride
CID 136141157
2-Ethyl-6-(trifluoromethyl)pyrimidin-4-ol
CID 135678130
2-propyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135678189
2-Tert-butyl-4-hydroxy-6-difluoromethyl-pyrimidine
CID 135685695
2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-ol
CID 135703842

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135828001) is 2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCCCc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is ZCEQSMFZIGPZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-2-3-4-7-13-6(9(10,11)12)5-8(15)14-7/h5H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 220.19 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135828001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).