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

C19H27Cl5N4O3S — CID 98175257

IUPACN-[(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
SMILESCc1cc(O[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)nc(S[C@@H](NC(=O)C(C)(C)C)C(Cl)Cl)n1
InChIInChI=1S/C19H27Cl5N4O3S/c1-9-8-10(31-15(19(22,23)24)28-14(30)18(5,6)7)26-16(25-9)32-12(11(20)21)27-13(29)17(2,3)4/h8,11-12,15H,1-7H3,(H,27,29)(H,28,30)/t12-,15-/m1/s1
InChIKeyBWSZVTLKOKGQJQ-IUODEOHRSA-N
MW568.78 g/mol
LogP5.41
Rot. Bonds7

About 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

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 (PubChem CID 98175257) has the molecular formula C19H27Cl5N4O3S and a molecular weight of 568.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID98175257
Molecular FormulaC19H27Cl5N4O3S
Molecular Weight568.78 g/mol
Exact Mass566.02
IUPAC NameN-[(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
SMILESCc1cc(O[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)nc(S[C@@H](NC(=O)C(C)(C)C)C(Cl)Cl)n1
InChIInChI=1S/C19H27Cl5N4O3S/c1-9-8-10(31-15(19(22,23)24)28-14(30)18(5,6)7)26-16(25-9)32-12(11(20)21)27-13(29)17(2,3)4/h8,11-12,15H,1-7H3,(H,27,29)(H,28,30)/t12-,15-/m1/s1
InChIKeyBWSZVTLKOKGQJQ-IUODEOHRSA-N
XLogP5.41
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.78
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(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-[(1S)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286534
N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286537
N-[(1R)-1-(2-amino-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]acetamide
CID 911242
4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide
CID 3404157
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-[(1S)-2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 7114834
N-[1-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
CID 4215260
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoate
CID 79629737
N-[(1S)-1-(2-ethylsulfanyl-6-methylpyrimidin-4-yl)oxy-2-oxo-2-phenylethyl]benzamide
CID 7537364
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 735994
ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64703913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(O[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)nc(S[C@@H](NC(=O)C(C)(C)C)C(Cl)Cl)n1.
What is the InChIKey of 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?
The InChIKey is BWSZVTLKOKGQJQ-IUODEOHRSA-N. The full InChI is InChI=1S/C19H27Cl5N4O3S/c1-9-8-10(31-15(19(22,23)24)28-14(30)18(5,6)7)26-16(25-9)32-12(11(20)21)27-13(29)17(2,3)4/h8,11-12,15H,1-7H3,(H,27,29)(H,28,30)/t12-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 568.78 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98175257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).