5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one

C15H22F3N3O2 — CID 126941475

IUPAC5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1ncn(CC2CCN(CC(O)C(F)(F)F)CC2)c(=O)c1C
InChIInChI=1S/C15H22F3N3O2/c1-10-11(2)19-9-21(14(10)23)7-12-3-5-20(6-4-12)8-13(22)15(16,17)18/h9,12-13,22H,3-8H2,1-2H3
InChIKeyCMGAJUHLQRFVLA-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.50
Rot. Bonds4

About 5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one

5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126941475) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126941475
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1ncn(CC2CCN(CC(O)C(F)(F)F)CC2)c(=O)c1C
InChIInChI=1S/C15H22F3N3O2/c1-10-11(2)19-9-21(14(10)23)7-12-3-5-20(6-4-12)8-13(22)15(16,17)18/h9,12-13,22H,3-8H2,1-2H3
InChIKeyCMGAJUHLQRFVLA-UHFFFAOYSA-N
XLogP1.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126941475) is 5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one is Cc1ncn(CC2CCN(CC(O)C(F)(F)F)CC2)c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is CMGAJUHLQRFVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-10-11(2)19-9-21(14(10)23)7-12-3-5-20(6-4-12)8-13(22)15(16,17)18/h9,12-13,22H,3-8H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one?
5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 333.35 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126941475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).