N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide

C19H22Cl3N3O2S — CID 25286537

IUPACN-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
SMILESCc1cc(O[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)nc(SCc2ccccc2)n1
InChIInChI=1S/C19H22Cl3N3O2S/c1-12-10-14(24-17(23-12)28-11-13-8-6-5-7-9-13)27-16(19(20,21)22)25-15(26)18(2,3)4/h5-10,16H,11H2,1-4H3,(H,25,26)/t16-/m1/s1
InChIKeyKOTWXKUHMRFREO-MRXNPFEDSA-N
MW462.83 g/mol
LogP5.31
Rot. Bonds6

About N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide

N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide (PubChem CID 25286537) has the molecular formula C19H22Cl3N3O2S and a molecular weight of 462.83 g/mol. Its IUPAC name is N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
PubChem CID25286537
Molecular FormulaC19H22Cl3N3O2S
Molecular Weight462.83 g/mol
Exact Mass461.05
IUPAC NameN-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
SMILESCc1cc(O[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)nc(SCc2ccccc2)n1
InChIInChI=1S/C19H22Cl3N3O2S/c1-12-10-14(24-17(23-12)28-11-13-8-6-5-7-9-13)27-16(19(20,21)22)25-15(26)18(2,3)4/h5-10,16H,11H2,1-4H3,(H,25,26)/t16-/m1/s1
InChIKeyKOTWXKUHMRFREO-MRXNPFEDSA-N
XLogP5.31
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.83
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286534
N-[(1R)-2,2-dichloro-1-[4-methyl-6-[(1S)-2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethoxy]pyrimidin-2-yl]sulfanylethyl]-2,2-dimethylpropanamide
CID 98175255
N-[(1R)-2,2-dichloro-1-[4-methyl-6-[(1R)-2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethoxy]pyrimidin-2-yl]sulfanylethyl]-2,2-dimethylpropanamide
CID 98175257
2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid
CID 70198672
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid
CID 107555108
N-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 7114834
2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide
CID 3090183
N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide
CID 911242
N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
CID 7537364
[4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate
CID 9149530
2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide
CID 2829847

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide (CID 25286537) is N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide is Cc1cc(O[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)nc(SCc2ccccc2)n1.
What is the InChIKey of N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide?
The InChIKey is KOTWXKUHMRFREO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22Cl3N3O2S/c1-12-10-14(24-17(23-12)28-11-13-8-6-5-7-9-13)27-16(19(20,21)22)25-15(26)18(2,3)4/h5-10,16H,11H2,1-4H3,(H,25,26)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide?
N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide has a molecular weight of 462.83 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 25286537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).