5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

C11H16F3N3O — CID 114206336

IUPAC5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)NCc1cnc(CC(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H16F3N3O/c1-10(2,3)16-6-7-5-15-8(17-9(7)18)4-11(12,13)14/h5,16H,4,6H2,1-3H3,(H,15,17,18)
InChIKeyOLDFVKHMIVNTSD-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.76
Rot. Bonds3

About 5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 114206336) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID114206336
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)NCc1cnc(CC(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H16F3N3O/c1-10(2,3)16-6-7-5-15-8(17-9(7)18)4-11(12,13)14/h5,16H,4,6H2,1-3H3,(H,15,17,18)
InChIKeyOLDFVKHMIVNTSD-UHFFFAOYSA-N
XLogP1.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 114206336) is 5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is CC(C)(C)NCc1cnc(CC(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is OLDFVKHMIVNTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-10(2,3)16-6-7-5-15-8(17-9(7)18)4-11(12,13)14/h5,16H,4,6H2,1-3H3,(H,15,17,18).
What are the key properties of 5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 263.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114206336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).