5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one

C17H21F3N6O3 — CID 122268688

IUPAC5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c(=O)c1C
InChIInChI=1S/C17H21F3N6O3/c1-10-11(2)21-9-25(14(10)28)8-13(27)24-6-4-12(5-7-24)26-16(29)23(3)15(22-26)17(18,19)20/h9,12H,4-8H2,1-3H3
InChIKeyNBRRLTICRURBDX-UHFFFAOYSA-N
MW414.39 g/mol
LogP0.64
Rot. Bonds3

About 5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one

5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one (PubChem CID 122268688) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
PubChem CID122268688
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC Name5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c(=O)c1C
InChIInChI=1S/C17H21F3N6O3/c1-10-11(2)21-9-25(14(10)28)8-13(27)24-6-4-12(5-7-24)26-16(29)23(3)15(22-26)17(18,19)20/h9,12H,4-8H2,1-3H3
InChIKeyNBRRLTICRURBDX-UHFFFAOYSA-N
XLogP0.64
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one (CID 122268688) is 5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one is Cc1ncn(CC(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
The InChIKey is NBRRLTICRURBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O3/c1-10-11(2)21-9-25(14(10)28)8-13(27)24-6-4-12(5-7-24)26-16(29)23(3)15(22-26)17(18,19)20/h9,12H,4-8H2,1-3H3.
What are the key properties of 5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one has a molecular weight of 414.39 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 122268688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).