3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one

C12H16F3N3O — CID 126819719

IUPAC3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one
SMILESCn1cnc(N2CCCC(CC(F)(F)F)C2)cc1=O
InChIInChI=1S/C12H16F3N3O/c1-17-8-16-10(5-11(17)19)18-4-2-3-9(7-18)6-12(13,14)15/h5,8-9H,2-4,6-7H2,1H3
InChIKeyLVMQFHWZHZOTKT-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.95
Rot. Bonds2

About 3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one

3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one (PubChem CID 126819719) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one
PubChem CID126819719
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one
SMILESCn1cnc(N2CCCC(CC(F)(F)F)C2)cc1=O
InChIInChI=1S/C12H16F3N3O/c1-17-8-16-10(5-11(17)19)18-4-2-3-9(7-18)6-12(13,14)15/h5,8-9H,2-4,6-7H2,1H3
InChIKeyLVMQFHWZHZOTKT-UHFFFAOYSA-N
XLogP1.95
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one?
The IUPAC name of 3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one (CID 126819719) is 3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one is Cn1cnc(N2CCCC(CC(F)(F)F)C2)cc1=O.
What is the InChIKey of 3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one?
The InChIKey is LVMQFHWZHZOTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-17-8-16-10(5-11(17)19)18-4-2-3-9(7-18)6-12(13,14)15/h5,8-9H,2-4,6-7H2,1H3.
What are the key properties of 3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one?
3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one has a molecular weight of 275.27 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrimidin-4-one is sourced from PubChem (CID 126819719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).