N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide

C19H23BrN4OS — CID 53136669

IUPACN-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
SMILESCC1CC(C)CN(c2cc(SCC(=O)Nc3cccc(Br)c3)ncn2)C1
InChIInChI=1S/C19H23BrN4OS/c1-13-6-14(2)10-24(9-13)17-8-19(22-12-21-17)26-11-18(25)23-16-5-3-4-15(20)7-16/h3-5,7-8,12-14H,6,9-11H2,1-2H3,(H,23,25)
InChIKeyQQHMXAKUQBFSPI-UHFFFAOYSA-N
MW435.39 g/mol
LogP4.45
Rot. Bonds5

About N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide

N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide (PubChem CID 53136669) has the molecular formula C19H23BrN4OS and a molecular weight of 435.39 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
PubChem CID53136669
Molecular FormulaC19H23BrN4OS
Molecular Weight435.39 g/mol
Exact Mass434.08
IUPAC NameN-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
SMILESCC1CC(C)CN(c2cc(SCC(=O)Nc3cccc(Br)c3)ncn2)C1
InChIInChI=1S/C19H23BrN4OS/c1-13-6-14(2)10-24(9-13)17-8-19(22-12-21-17)26-11-18(25)23-16-5-3-4-15(20)7-16/h3-5,7-8,12-14H,6,9-11H2,1-2H3,(H,23,25)
InChIKeyQQHMXAKUQBFSPI-UHFFFAOYSA-N
XLogP4.45
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(3-ethylphenyl)acetamide
CID 95093231
N-(3,4-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093249
2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetohydrazide
CID 110277663
N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093252
N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136680
N-(3-methylphenyl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53012098
2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 95093302
N-(4-methylphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 92899128
N-(4-fluorophenyl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136600
N-(3-chloro-4-methoxyphenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 50841248
N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide
CID 110278136
N-(3-chloro-2-methylphenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 50841202

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide (CID 53136669) is N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide is CC1CC(C)CN(c2cc(SCC(=O)Nc3cccc(Br)c3)ncn2)C1.
What is the InChIKey of N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is QQHMXAKUQBFSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4OS/c1-13-6-14(2)10-24(9-13)17-8-19(22-12-21-17)26-11-18(25)23-16-5-3-4-15(20)7-16/h3-5,7-8,12-14H,6,9-11H2,1-2H3,(H,23,25).
What are the key properties of N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide?
N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 435.39 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 53136669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).