N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide

C20H17Br2N3O2S — CID 126390535

IUPACN-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C)nc(SCC(=O)Nc3cc(Br)ccc3Br)n2)cc1
InChIInChI=1S/C20H17Br2N3O2S/c1-12-9-17(13-3-6-15(27-2)7-4-13)25-20(23-12)28-11-19(26)24-18-10-14(21)5-8-16(18)22/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyPBRNERDXMOCJTE-UHFFFAOYSA-N
MW523.25 g/mol
LogP5.72
Rot. Bonds6

About N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide

N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide (PubChem CID 126390535) has the molecular formula C20H17Br2N3O2S and a molecular weight of 523.25 g/mol. Its IUPAC name is N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide
PubChem CID126390535
Molecular FormulaC20H17Br2N3O2S
Molecular Weight523.25 g/mol
Exact Mass520.94
IUPAC NameN-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C)nc(SCC(=O)Nc3cc(Br)ccc3Br)n2)cc1
InChIInChI=1S/C20H17Br2N3O2S/c1-12-9-17(13-3-6-15(27-2)7-4-13)25-20(23-12)28-11-19(26)24-18-10-14(21)5-8-16(18)22/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyPBRNERDXMOCJTE-UHFFFAOYSA-N
XLogP5.72
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.25
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 1180873
N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide
CID 21383152
ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate
CID 126389744
2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 126389565
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4268233
N-(2-ethylphenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8731070
N-(3,5-dimethylphenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3482567
N-(3,4-dimethylphenyl)-2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 1242723
N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide
CID 4318099
ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 21383157
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 3431885
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 8729800

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide (CID 126390535) is N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cc(C)nc(SCC(=O)Nc3cc(Br)ccc3Br)n2)cc1.
What is the InChIKey of N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide?
The InChIKey is PBRNERDXMOCJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2N3O2S/c1-12-9-17(13-3-6-15(27-2)7-4-13)25-20(23-12)28-11-19(26)24-18-10-14(21)5-8-16(18)22/h3-10H,11H2,1-2H3,(H,24,26).
What are the key properties of N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide?
N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide has a molecular weight of 523.25 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dibromophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126390535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).