2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline

C19H15ClN4O2S — CID 23488527

IUPAC2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ncnc1N1CCc2ccccc2C1
InChIInChI=1S/C19H15ClN4O2S/c20-15-5-7-16(8-6-15)27-19-17(24(25)26)18(21-12-22-19)23-10-9-13-3-1-2-4-14(13)11-23/h1-8,12H,9-11H2
InChIKeyGTBZGDZOEIRCTN-UHFFFAOYSA-N
MW398.88 g/mol
LogP4.75
Rot. Bonds4

About 2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline

2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 23488527) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID23488527
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ncnc1N1CCc2ccccc2C1
InChIInChI=1S/C19H15ClN4O2S/c20-15-5-7-16(8-6-15)27-19-17(24(25)26)18(21-12-22-19)23-10-9-13-3-1-2-4-14(13)11-23/h1-8,12H,9-11H2
InChIKeyGTBZGDZOEIRCTN-UHFFFAOYSA-N
XLogP4.75
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane
CID 23488461
4-(4-chlorophenyl)sulfanyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23488613
4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23488609
4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine
CID 23490142
1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole
CID 23481791
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole
CID 23488648
2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole
CID 62230339
N-(4-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-amine
CID 23485073
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 22528085
2-[4-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 23492649
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 22527662
2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile
CID 133362932

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (CID 23488527) is 2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1c(Sc2ccc(Cl)cc2)ncnc1N1CCc2ccccc2C1.
What is the InChIKey of 2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is GTBZGDZOEIRCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c20-15-5-7-16(8-6-15)27-19-17(24(25)26)18(21-12-22-19)23-10-9-13-3-1-2-4-14(13)11-23/h1-8,12H,9-11H2.
What are the key properties of 2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 398.88 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23488527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).