N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

C17H21N3O2S — CID 8535303

IUPACN-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)NCCOc2ccccc2)nc(C)c1C
InChIInChI=1S/C17H21N3O2S/c1-12-13(2)19-17(20-14(12)3)23-11-16(21)18-9-10-22-15-7-5-4-6-8-15/h4-8H,9-11H2,1-3H3,(H,18,21)
InChIKeyNBUKKMNDYOCTNE-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.69
Rot. Bonds7

About N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 8535303) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID8535303
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)NCCOc2ccccc2)nc(C)c1C
InChIInChI=1S/C17H21N3O2S/c1-12-13(2)19-17(20-14(12)3)23-11-16(21)18-9-10-22-15-7-5-4-6-8-15/h4-8H,9-11H2,1-3H3,(H,18,21)
InChIKeyNBUKKMNDYOCTNE-UHFFFAOYSA-N
XLogP2.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 38572750
2-(3,4-dimethylphenyl)sulfanyl-N-(2-phenoxyethyl)acetamide
CID 26579562
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(2-phenoxyethyl)acetamide
CID 17481207
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 78801003
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-phenoxyethyl)acetamide
CID 17495105
N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202382
N-[2-(4-ethoxyphenoxy)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8848725
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 40663614
N-[(2-fluorophenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809861
2-(2,4-dimethylquinolin-3-yl)-N-(2-phenoxyethyl)acetamide
CID 17393557
2-benzylsulfanyl-N-(2-phenoxyethyl)acetamide
CID 30349604
2-(ethylamino)-N-(2-phenoxyethyl)acetamide
CID 60672813

Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (CID 8535303) is N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is Cc1nc(SCC(=O)NCCOc2ccccc2)nc(C)c1C.
What is the InChIKey of N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is NBUKKMNDYOCTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-13(2)19-17(20-14(12)3)23-11-16(21)18-9-10-22-15-7-5-4-6-8-15/h4-8H,9-11H2,1-3H3,(H,18,21).
What are the key properties of N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 331.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 8535303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).