2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

C11H15F3N2O — CID 176560736

IUPAC2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESCCC(CC)c1ncc(CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C11H15F3N2O/c1-3-7(4-2)9-15-6-8(10(17)16-9)5-11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyCVRRGOYTMMSMAW-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.78
Rot. Bonds4

About 2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 176560736) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID176560736
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESCCC(CC)c1ncc(CC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C11H15F3N2O/c1-3-7(4-2)9-15-6-8(10(17)16-9)5-11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyCVRRGOYTMMSMAW-UHFFFAOYSA-N
XLogP2.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-ethyl-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 24903860
2-butan-2-yl-5-fluoro-1H-pyrimidin-6-one
CID 67478305
5-ethyl-2-(fluoromethyl)-1H-pyrimidin-6-one
CID 152078762
4-amino-5-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136077514
4-amino-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136077817
4-amino-5-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288766
4-amino-5-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288770
5-ethyl-2-methyl-1H-pyrimidin-6-one
CID 5015079
2-cyclopropyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 23465449
2-cyclopropyl-5-ethyl-1H-pyrimidin-6-one
CID 23465452
2-methyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 24903697
2,5-di(propan-2-yl)-1H-pyrimidin-6-one
CID 24903699

Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 176560736) is 2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is CCC(CC)c1ncc(CC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is CVRRGOYTMMSMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-3-7(4-2)9-15-6-8(10(17)16-9)5-11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,16,17).
What are the key properties of 2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 248.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 176560736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).