N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

C13H16ClF3N4O3S — CID 138966363

IUPACN-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1COCCN1c1cc(C[S@@](C)(=O)=NC(=O)C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C13H16ClF3N4O3S/c1-8-6-24-4-3-21(8)10-5-9(18-12(14)19-10)7-25(2,23)20-11(22)13(15,16)17/h5,8H,3-4,6-7H2,1-2H3/t8-,25-/m1/s1
InChIKeyYICJFWQPZNEZDC-IWHNICOQSA-N
MW400.81 g/mol
LogP2.04
Rot. Bonds3

About N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (PubChem CID 138966363) has the molecular formula C13H16ClF3N4O3S and a molecular weight of 400.81 g/mol. Its IUPAC name is N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
PubChem CID138966363
Molecular FormulaC13H16ClF3N4O3S
Molecular Weight400.81 g/mol
Exact Mass400.06
IUPAC NameN-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1COCCN1c1cc(C[S@@](C)(=O)=NC(=O)C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C13H16ClF3N4O3S/c1-8-6-24-4-3-21(8)10-5-9(18-12(14)19-10)7-25(2,23)20-11(22)13(15,16)17/h5,8H,3-4,6-7H2,1-2H3/t8-,25-/m1/s1
InChIKeyYICJFWQPZNEZDC-IWHNICOQSA-N
XLogP2.04
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-[2-chloro-6-(prop-1-en-2-ylsulfonylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 89053604
4-[2-chloro-6-[[(S)-methylsulfinyl]methyl]pyrimidin-4-yl]-3-methylmorpholine
CID 88545272
(3S)-4-[6-(tert-butylsulfinylmethyl)-2-chloropyrimidin-4-yl]-3-methylmorpholine
CID 88855465
N-[tert-butyl-[[2-iodo-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide
CID 174232029
(3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 169304968
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249
3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid
CID 155388408
N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide
CID 123461629
CID 167996467
CID 167996467
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
N-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanimine
CID 146533977
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium
CID 143742143

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (CID 138966363) is N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is C[C@@H]1COCCN1c1cc(C[S@@](C)(=O)=NC(=O)C(F)(F)F)nc(Cl)n1.
What is the InChIKey of N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
The InChIKey is YICJFWQPZNEZDC-IWHNICOQSA-N. The full InChI is InChI=1S/C13H16ClF3N4O3S/c1-8-6-24-4-3-21(8)10-5-9(18-12(14)19-10)7-25(2,23)20-11(22)13(15,16)17/h5,8H,3-4,6-7H2,1-2H3/t8-,25-/m1/s1.
What are the key properties of N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide has a molecular weight of 400.81 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 138966363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).