1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one

C19H21N3O2S — CID 142610882

IUPAC1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(=O)N1Cc2cnc(SCC(=O)C(C)(C)C)nc2-c2ccccc21
InChIInChI=1S/C19H21N3O2S/c1-12(23)22-10-13-9-20-18(25-11-16(24)19(2,3)4)21-17(13)14-7-5-6-8-15(14)22/h5-9H,10-11H2,1-4H3
InChIKeySCCHNAKPJGTUQJ-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.72
Rot. Bonds3

About 1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one

1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 142610882) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID142610882
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(=O)N1Cc2cnc(SCC(=O)C(C)(C)C)nc2-c2ccccc21
InChIInChI=1S/C19H21N3O2S/c1-12(23)22-10-13-9-20-18(25-11-16(24)19(2,3)4)21-17(13)14-7-5-6-8-15(14)22/h5-9H,10-11H2,1-4H3
InChIKeySCCHNAKPJGTUQJ-UHFFFAOYSA-N
XLogP3.72
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-4-quinolinylacetamide
CID 934786
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 1154148
N-cyclohexyl-N-methyl-2-quinazolin-4-ylsulfanylacetamide
CID 2379159
1-(4-Methylphenyl)-3-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2891234
3-(4-Methyl-pyrimidin-2-ylsulfanyl)-1-m-tolyl-pyrrolidine-2,5-dione
CID 2920441
1-(4-Isopropyl-phenyl)-3-(pyrimidin-2-ylsulfanyl)-pyrrolidine-2,5-dione
CID 2931560
3-[(4-Methylpyrimidin-2-yl)sulfanyl]-1-[4-(propan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 3838402
1-(2,3-Dihydroindol-1-yl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 4819309
1-(2-Methylindolin-1-yl)-2-(2-pyrimidylthio)ethanone
CID 16488278
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenyl-1H-imidazol-2-ylsulfanyl)-ethanone
CID 1169875
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(pyrimidin-2-ylthio)ethanone
CID 1084806
1-(5,6-Dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one
CID 142610878

Frequently Asked Questions

What is the IUPAC name of 1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one (CID 142610882) is 1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one is CC(=O)N1Cc2cnc(SCC(=O)C(C)(C)C)nc2-c2ccccc21.
What is the InChIKey of 1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is SCCHNAKPJGTUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12(23)22-10-13-9-20-18(25-11-16(24)19(2,3)4)21-17(13)14-7-5-6-8-15(14)22/h5-9H,10-11H2,1-4H3.
What are the key properties of 1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one?
1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 355.46 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-acetyl-5H-pyrimido[5,4-c]quinolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 142610882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).