3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide

C20H28N4OS2 — CID 46438075

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide
SMILESCSc1nc(C)c(CCC(=O)NCC(c2cccs2)N2CCCC2)c(C)n1
InChIInChI=1S/C20H28N4OS2/c1-14-16(15(2)23-20(22-14)26-3)8-9-19(25)21-13-17(18-7-6-12-27-18)24-10-4-5-11-24/h6-7,12,17H,4-5,8-11,13H2,1-3H3,(H,21,25)
InChIKeyMDNQOJOQKHBTCR-UHFFFAOYSA-N
MW404.61 g/mol
LogP3.76
Rot. Bonds8

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide (PubChem CID 46438075) has the molecular formula C20H28N4OS2 and a molecular weight of 404.61 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide
PubChem CID46438075
Molecular FormulaC20H28N4OS2
Molecular Weight404.61 g/mol
Exact Mass404.17
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide
SMILESCSc1nc(C)c(CCC(=O)NCC(c2cccs2)N2CCCC2)c(C)n1
InChIInChI=1S/C20H28N4OS2/c1-14-16(15(2)23-20(22-14)26-3)8-9-19(25)21-13-17(18-7-6-12-27-18)24-10-4-5-11-24/h6-7,12,17H,4-5,8-11,13H2,1-3H3,(H,21,25)
InChIKeyMDNQOJOQKHBTCR-UHFFFAOYSA-N
XLogP3.76
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.61
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 24640484
2-methylsulfanyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 134057480
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(1-thiophen-2-ylethyl)propanamide
CID 18198236
2-(2,4-dimethylquinolin-3-yl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 40713888
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]propanamide;hydrochloride
CID 52984652
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
CID 24624856
3-(1-phenylbenzimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide
CID 112765124
2-methyl-N-[3-oxo-3-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propyl]benzamide
CID 51265442
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-methoxyphenoxy)acetamide
CID 35345891
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 9476800
2-(4-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 51186575
3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)but-2-enamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide (CID 46438075) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide is CSc1nc(C)c(CCC(=O)NCC(c2cccs2)N2CCCC2)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide?
The InChIKey is MDNQOJOQKHBTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS2/c1-14-16(15(2)23-20(22-14)26-3)8-9-19(25)21-13-17(18-7-6-12-27-18)24-10-4-5-11-24/h6-7,12,17H,4-5,8-11,13H2,1-3H3,(H,21,25).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide has a molecular weight of 404.61 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 46438075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).