2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide

C20H26N4O3S — CID 4052847

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide
SMILESCOc1cc(OC)nc(CSCCNC(=O)CN2CCc3ccccc3C2)n1
InChIInChI=1S/C20H26N4O3S/c1-26-19-11-20(27-2)23-17(22-19)14-28-10-8-21-18(25)13-24-9-7-15-5-3-4-6-16(15)12-24/h3-6,11H,7-10,12-14H2,1-2H3,(H,21,25)
InChIKeyZFFMWRCQGDOQGK-UHFFFAOYSA-N
MW402.52 g/mol
LogP1.90
Rot. Bonds9

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide (PubChem CID 4052847) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide
PubChem CID4052847
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide
SMILESCOc1cc(OC)nc(CSCCNC(=O)CN2CCc3ccccc3C2)n1
InChIInChI=1S/C20H26N4O3S/c1-26-19-11-20(27-2)23-17(22-19)14-28-10-8-21-18(25)13-24-9-7-15-5-3-4-6-16(15)12-24/h3-6,11H,7-10,12-14H2,1-2H3,(H,21,25)
InChIKeyZFFMWRCQGDOQGK-UHFFFAOYSA-N
XLogP1.90
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 109000031
N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 86286464
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 37496971
methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 8754615
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 37496065
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2545808
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 20851572
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 8897358

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide (CID 4052847) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide is COc1cc(OC)nc(CSCCNC(=O)CN2CCc3ccccc3C2)n1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide?
The InChIKey is ZFFMWRCQGDOQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-26-19-11-20(27-2)23-17(22-19)14-28-10-8-21-18(25)13-24-9-7-15-5-3-4-6-16(15)12-24/h3-6,11H,7-10,12-14H2,1-2H3,(H,21,25).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide has a molecular weight of 402.52 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 4052847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).