2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide

C22H23N3O3S2 — CID 136686839

IUPAC2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESCCCSCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C22H23N3O3S2/c1-2-12-29-14-17-13-20(26)25-22(24-17)30-15-21(27)23-16-8-10-19(11-9-16)28-18-6-4-3-5-7-18/h3-11,13H,2,12,14-15H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyWGMDWUGQDCNDME-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.94
Rot. Bonds10

About 2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide

2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 136686839) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
PubChem CID136686839
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESCCCSCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C22H23N3O3S2/c1-2-12-29-14-17-13-20(26)25-22(24-17)30-15-21(27)23-16-8-10-19(11-9-16)28-18-6-4-3-5-7-18/h3-11,13H,2,12,14-15H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyWGMDWUGQDCNDME-UHFFFAOYSA-N
XLogP4.94
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 136686496
2-[[4-(benzhydryloxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 142771739
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135498120
N-(4-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687522
2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135448826
N-(4-acetamidophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686720
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(4-phenoxyphenyl)acetamide
CID 136615688
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 135527703
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 136686508
N-benzyl-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617151
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
N-(4-bromophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135416684

Frequently Asked Questions

What is the IUPAC name of 2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide (CID 136686839) is 2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide is CCCSCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is WGMDWUGQDCNDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-2-12-29-14-17-13-20(26)25-22(24-17)30-15-21(27)23-16-8-10-19(11-9-16)28-18-6-4-3-5-7-18/h3-11,13H,2,12,14-15H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 441.58 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 136686839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).