N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide

C17H21N3O2S — CID 7995313

IUPACN-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)CSc1ncccn1
InChIInChI=1S/C17H21N3O2S/c1-17(2,3)12-6-7-14(22-4)13(10-12)20-15(21)11-23-16-18-8-5-9-19-16/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyDLLYBYVQQCVBEK-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.51
Rot. Bonds5

About N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 7995313) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID7995313
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)CSc1ncccn1
InChIInChI=1S/C17H21N3O2S/c1-17(2,3)12-6-7-14(22-4)13(10-12)20-15(21)11-23-16-18-8-5-9-19-16/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyDLLYBYVQQCVBEK-UHFFFAOYSA-N
XLogP3.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 17403355
N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2402004
N-(5-tert-butyl-2-methoxyphenyl)-2-methoxyacetamide
CID 24657024
2-pyrimidin-2-ylsulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2592805
N-(5-tert-butyl-2-methoxyphenyl)-3,3-diphenylpropanamide
CID 2457700
N-(2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 46672655
methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate
CID 110776706
2-pyrimidin-2-ylsulfanyl-N-(3,4,5-tribromo-2-methoxyphenyl)acetamide
CID 3254971
2-(4-tert-butylphenyl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 7847474
N-(5-tert-butyl-2-methoxyphenyl)-3-phenoxypropanamide
CID 4856932
2-(benzotriazol-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)acetamide
CID 8002209
N-(5-tert-butyl-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 7995313) is N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide is COc1ccc(C(C)(C)C)cc1NC(=O)CSc1ncccn1.
What is the InChIKey of N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is DLLYBYVQQCVBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-17(2,3)12-6-7-14(22-4)13(10-12)20-15(21)11-23-16-18-8-5-9-19-16/h5-10H,11H2,1-4H3,(H,20,21).
What are the key properties of N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 331.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 7995313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).