N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C21H17BrN4O2S — CID 50927260

IUPACN-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc2nc(SCC(=O)Nc3ccc(Br)cc3)n(-c3ccccc3)c(=O)c2[nH]1
InChIInChI=1S/C21H17BrN4O2S/c1-13-11-17-19(23-13)20(28)26(16-5-3-2-4-6-16)21(25-17)29-12-18(27)24-15-9-7-14(22)8-10-15/h2-11,23H,12H2,1H3,(H,24,27)
InChIKeyWQDJOFCLQGIDIM-UHFFFAOYSA-N
MW469.36 g/mol
LogP4.52
Rot. Bonds5

About N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 50927260) has the molecular formula C21H17BrN4O2S and a molecular weight of 469.36 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID50927260
Molecular FormulaC21H17BrN4O2S
Molecular Weight469.36 g/mol
Exact Mass468.03
IUPAC NameN-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc2nc(SCC(=O)Nc3ccc(Br)cc3)n(-c3ccccc3)c(=O)c2[nH]1
InChIInChI=1S/C21H17BrN4O2S/c1-13-11-17-19(23-13)20(28)26(16-5-3-2-4-6-16)21(25-17)29-12-18(27)24-15-9-7-14(22)8-10-15/h2-11,23H,12H2,1H3,(H,24,27)
InChIKeyWQDJOFCLQGIDIM-UHFFFAOYSA-N
XLogP4.52
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927251
N-(4-acetylphenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363936
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 50927263
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927279
N-(4-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927297
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927752
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 95185330
methyl 4-[[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 51363990
N-[(3,4-dimethylphenyl)methyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51368352
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
CID 51369929
N-(3-acetylphenyl)-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927359
N-(2-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51363965

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 50927260) is N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc2nc(SCC(=O)Nc3ccc(Br)cc3)n(-c3ccccc3)c(=O)c2[nH]1.
What is the InChIKey of N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is WQDJOFCLQGIDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2S/c1-13-11-17-19(23-13)20(28)26(16-5-3-2-4-6-16)21(25-17)29-12-18(27)24-15-9-7-14(22)8-10-15/h2-11,23H,12H2,1H3,(H,24,27).
What are the key properties of N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 469.36 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 50927260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).