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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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).