N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide

C16H19N3O2S — CID 2175554

IUPACN-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCCCCOc1ccc(NC(=O)CSc2ncccn2)cc1
InChIInChI=1S/C16H19N3O2S/c1-2-3-11-21-14-7-5-13(6-8-14)19-15(20)12-22-16-17-9-4-10-18-16/h4-10H,2-3,11-12H2,1H3,(H,19,20)
InChIKeyDYJWGYNFUWQEOC-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.39
Rot. Bonds8

About N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 2175554) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID2175554
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCCCCOc1ccc(NC(=O)CSc2ncccn2)cc1
InChIInChI=1S/C16H19N3O2S/c1-2-3-11-21-14-7-5-13(6-8-14)19-15(20)12-22-16-17-9-4-10-18-16/h4-10H,2-3,11-12H2,1H3,(H,19,20)
InChIKeyDYJWGYNFUWQEOC-UHFFFAOYSA-N
XLogP3.39
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.39
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-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
N-(4-butoxyphenyl)butanamide
CID 4939679
N-[4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 54835555
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide
CID 4223817
N-(4-butoxyphenyl)-2-(ethylamino)acetamide
CID 54821038
N-[4-[[2-(4-butoxyanilino)acetyl]amino]phenyl]butanamide
CID 54820523
ethyl 2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylacetate
CID 650071
butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 5199579
2-(4-propoxyanilino)-N-(4-propoxyphenyl)acetamide
CID 54820383
N-[4-(dimethylsulfamoyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 2099003
2-(4-butoxyanilino)-N-[4-(2-ethoxyethoxy)phenyl]acetamide
CID 54820258

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 2175554) is N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide is CCCCOc1ccc(NC(=O)CSc2ncccn2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is DYJWGYNFUWQEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-2-3-11-21-14-7-5-13(6-8-14)19-15(20)12-22-16-17-9-4-10-18-16/h4-10H,2-3,11-12H2,1H3,(H,19,20).
What are the key properties of N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 317.41 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 2175554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).