2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C13H16F3N3O3S — CID 135561740

IUPAC2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESC[C@@H]1CN(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)C[C@@H](C)O1
InChIInChI=1S/C13H16F3N3O3S/c1-7-4-19(5-8(2)22-7)11(21)6-23-12-17-9(13(14,15)16)3-10(20)18-12/h3,7-8H,4-6H2,1-2H3,(H,17,18,20)/t7-,8-/m1/s1
InChIKeyOZDGCKDENGFCTE-HTQZYQBOSA-N
MW351.35 g/mol
LogP1.52
Rot. Bonds3

About 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135561740) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135561740
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Name2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESC[C@@H]1CN(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)C[C@@H](C)O1
InChIInChI=1S/C13H16F3N3O3S/c1-7-4-19(5-8(2)22-7)11(21)6-23-12-17-9(13(14,15)16)3-10(20)18-12/h3,7-8H,4-6H2,1-2H3,(H,17,18,20)/t7-,8-/m1/s1
InChIKeyOZDGCKDENGFCTE-HTQZYQBOSA-N
XLogP1.52
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135561740) is 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is C[C@@H]1CN(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)C[C@@H](C)O1.
What is the InChIKey of 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is OZDGCKDENGFCTE-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H16F3N3O3S/c1-7-4-19(5-8(2)22-7)11(21)6-23-12-17-9(13(14,15)16)3-10(20)18-12/h3,7-8H,4-6H2,1-2H3,(H,17,18,20)/t7-,8-/m1/s1.
What are the key properties of 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 351.35 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).