2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone

C21H26N4O2S — CID 24578421

IUPAC2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone
SMILESCCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nc(C)cc(N)n1
InChIInChI=1S/C21H26N4O2S/c1-6-27-15-7-8-17-16(10-15)13(2)11-21(4,5)25(17)19(26)12-28-20-23-14(3)9-18(22)24-20/h7-11H,6,12H2,1-5H3,(H2,22,23,24)
InChIKeyARSPDJDVJWYINH-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.09
Rot. Bonds5

About 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone (PubChem CID 24578421) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone
PubChem CID24578421
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone
SMILESCCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nc(C)cc(N)n1
InChIInChI=1S/C21H26N4O2S/c1-6-27-15-7-8-17-16(10-15)13(2)11-21(4,5)25(17)19(26)12-28-20-23-14(3)9-18(22)24-20/h7-11H,6,12H2,1-5H3,(H2,22,23,24)
InChIKeyARSPDJDVJWYINH-UHFFFAOYSA-N
XLogP4.09
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone with MolForge

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Related Compounds

6-ethoxy-2,2,4-trimethylquinoline-1-carbonyl chloride
CID 20558605
[2-(ethoxycarbonylamino)-2-oxoethyl]-[2-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]-ethylazanium
CID 8905045
(3,4-dimethoxyphenyl)-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)methanone
CID 17168805
1-[2-(7-ethoxy-2,2,4-trimethylquinolin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 649182
6-ethoxy-1-ethyl-2,2,4-trimethylquinoline
CID 86152390
1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
CID 39895245
1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 26496510
6-ethoxy-1-(4-methoxyphenyl)-2,2,4-trimethylquinoline
CID 139670132
ethyl 2-(4-ethoxy-6-methylpyrimidin-2-yl)sulfanylacetate
CID 4283909
methyl 2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetate
CID 37192190
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]acetamide
CID 50868121
1-[2,2,4-trimethyl-6-(5,9,13-trimethyltetradeca-4,8,12-trienoxy)quinolin-1-yl]ethanone
CID 54328898

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone?
The IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone (CID 24578421) is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone is CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nc(C)cc(N)n1.
What is the InChIKey of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone?
The InChIKey is ARSPDJDVJWYINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-6-27-15-7-8-17-16(10-15)13(2)11-21(4,5)25(17)19(26)12-28-20-23-14(3)9-18(22)24-20/h7-11H,6,12H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone?
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone has a molecular weight of 398.53 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone is sourced from PubChem (CID 24578421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).