1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane

C16H23F3N3O6P — CID 142619507

IUPAC1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane
SMILESCC.COP(/C=C/C1CN(C(=O)C(F)(F)F)CC(n2ccc(=O)[nH]c2=O)O1)OC
InChIInChI=1S/C14H17F3N3O6P.C2H6/c1-24-27(25-2)6-4-9-7-19(12(22)14(15,16)17)8-11(26-9)20-5-3-10(21)18-13(20)23;1-2/h3-6,9,11H,7-8H2,1-2H3,(H,18,21,23);1-2H3/b6-4+;
InChIKeyKWGRHJDLJRRQBT-CVDVRWGVSA-N
MW441.34 g/mol
LogP1.97
Rot. Bonds5

About 1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane

1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane (PubChem CID 142619507) has the molecular formula C16H23F3N3O6P and a molecular weight of 441.34 g/mol. Its IUPAC name is 1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane.

Molecular Properties

Compound Name1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane
PubChem CID142619507
Molecular FormulaC16H23F3N3O6P
Molecular Weight441.34 g/mol
Exact Mass441.13
IUPAC Name1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane
SMILESCC.COP(/C=C/C1CN(C(=O)C(F)(F)F)CC(n2ccc(=O)[nH]c2=O)O1)OC
InChIInChI=1S/C14H17F3N3O6P.C2H6/c1-24-27(25-2)6-4-9-7-19(12(22)14(15,16)17)8-11(26-9)20-5-3-10(21)18-13(20)23;1-2/h3-6,9,11H,7-8H2,1-2H3,(H,18,21,23);1-2H3/b6-4+;
InChIKeyKWGRHJDLJRRQBT-CVDVRWGVSA-N
XLogP1.97
TPSA102.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione
CID 142619500
ethane;1-[7-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)-1,4-oxazepan-2-yl]pyrimidine-2,4-dione
CID 142619503
5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde;ethane;2-methoxy-2-methylpropane;propane-2,2-diol
CID 156804182
[(E)-2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-hydroxy-dimethoxyphosphanium
CID 142554941
5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde;methanol
CID 169252397
1-[6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione
CID 157385494
(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dimethyloxolane-2-carboxylic acid
CID 121325170
[(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
CID 169068547
ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione
CID 143089389
1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-prop-1-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57224035
1-[(2R,5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 134259432

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane?
The IUPAC name of 1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane (CID 142619507) is 1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane.
What is the SMILES notation for 1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane?
The canonical SMILES for 1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane is CC.COP(/C=C/C1CN(C(=O)C(F)(F)F)CC(n2ccc(=O)[nH]c2=O)O1)OC.
What is the InChIKey of 1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane?
The InChIKey is KWGRHJDLJRRQBT-CVDVRWGVSA-N. The full InChI is InChI=1S/C14H17F3N3O6P.C2H6/c1-24-27(25-2)6-4-9-7-19(12(22)14(15,16)17)8-11(26-9)20-5-3-10(21)18-13(20)23;1-2/h3-6,9,11H,7-8H2,1-2H3,(H,18,21,23);1-2H3/b6-4+;.
What are the key properties of 1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane?
1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane has a molecular weight of 441.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane is sourced from PubChem (CID 142619507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).