2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

C20H18BrN3O2S — CID 17023191

IUPAC2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nccc(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C20H18BrN3O2S/c1-2-26-17-9-7-16(8-10-17)23-19(25)13-27-20-22-12-11-18(24-20)14-3-5-15(21)6-4-14/h3-12H,2,13H2,1H3,(H,23,25)
InChIKeyDWFUUTFXWPOBCV-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.04
Rot. Bonds7

About 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (PubChem CID 17023191) has the molecular formula C20H18BrN3O2S and a molecular weight of 444.35 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
PubChem CID17023191
Molecular FormulaC20H18BrN3O2S
Molecular Weight444.35 g/mol
Exact Mass443.03
IUPAC Name2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nccc(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C20H18BrN3O2S/c1-2-26-17-9-7-16(8-10-17)23-19(25)13-27-20-22-12-11-18(24-20)14-3-5-15(21)6-4-14/h3-12H,2,13H2,1H3,(H,23,25)
InChIKeyDWFUUTFXWPOBCV-UHFFFAOYSA-N
XLogP5.04
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 3677104
2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 19583117
2-[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 19583218
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 53142296
N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005799
2-(4-bromophenyl)-N-(4-ethoxyphenyl)acetamide
CID 2268503
N-(4-bromophenyl)-2-(4-ethoxyphenyl)acetamide
CID 8719858
N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2175554
N-(4-ethoxyphenyl)-2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 53334287
2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 46307980
ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123906
2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 45498547

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (CID 17023191) is 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nccc(-c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The InChIKey is DWFUUTFXWPOBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2S/c1-2-26-17-9-7-16(8-10-17)23-19(25)13-27-20-22-12-11-18(24-20)14-3-5-15(21)6-4-14/h3-12H,2,13H2,1H3,(H,23,25).
What are the key properties of 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide has a molecular weight of 444.35 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 17023191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).