N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide

C20H18BrN3O2S — CID 51365163

IUPACN-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
SMILESCOc1ccc(-c2nc(C)cc(SCC(=O)Nc3cccc(Br)c3)n2)cc1
InChIInChI=1S/C20H18BrN3O2S/c1-13-10-19(24-20(22-13)14-6-8-17(26-2)9-7-14)27-12-18(25)23-16-5-3-4-15(21)11-16/h3-11H,12H2,1-2H3,(H,23,25)
InChIKeyRTPSVFIJJKSUTQ-UHFFFAOYSA-N
MW444.35 g/mol
LogP4.95
Rot. Bonds6

About N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide

N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide (PubChem CID 51365163) has the molecular formula C20H18BrN3O2S and a molecular weight of 444.35 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
PubChem CID51365163
Molecular FormulaC20H18BrN3O2S
Molecular Weight444.35 g/mol
Exact Mass443.03
IUPAC NameN-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
SMILESCOc1ccc(-c2nc(C)cc(SCC(=O)Nc3cccc(Br)c3)n2)cc1
InChIInChI=1S/C20H18BrN3O2S/c1-13-10-19(24-20(22-13)14-6-8-17(26-2)9-7-14)27-12-18(25)23-16-5-3-4-15(21)11-16/h3-11H,12H2,1-2H3,(H,23,25)
InChIKeyRTPSVFIJJKSUTQ-UHFFFAOYSA-N
XLogP4.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365089
N-(3-acetylphenyl)-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365031
N-(3-bromophenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7765787
N-(2-chlorophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365122
2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetic acid
CID 53214856
N-(2-chloro-3-pyridinyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365202
N-(3-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040172
N-(3-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3714641
N-(3-bromophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2237478
2-[(3-bromophenyl)carbamoylamino]-N-(4-methoxyphenyl)acetamide
CID 1055744
3-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3968916
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide (CID 51365163) is N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide is COc1ccc(-c2nc(C)cc(SCC(=O)Nc3cccc(Br)c3)n2)cc1.
What is the InChIKey of N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide?
The InChIKey is RTPSVFIJJKSUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2S/c1-13-10-19(24-20(22-13)14-6-8-17(26-2)9-7-14)27-12-18(25)23-16-5-3-4-15(21)11-16/h3-11H,12H2,1-2H3,(H,23,25).
What are the key properties of N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide?
N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide has a molecular weight of 444.35 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 51365163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).