1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole

C19H16N4O2S — CID 23481791

IUPAC1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole
SMILESCc1ccc(Sc2ncnc(N3CCc4ccccc43)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O2S/c1-13-6-8-15(9-7-13)26-19-17(23(24)25)18(20-12-21-19)22-11-10-14-4-2-3-5-16(14)22/h2-9,12H,10-11H2,1H3
InChIKeyQQXQRWMLMRGBSL-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.54
Rot. Bonds4

About 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole

1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole (PubChem CID 23481791) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole.

Molecular Properties

Compound Name1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole
PubChem CID23481791
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole
SMILESCc1ccc(Sc2ncnc(N3CCc4ccccc43)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O2S/c1-13-6-8-15(9-7-13)26-19-17(23(24)25)18(20-12-21-19)22-11-10-14-4-2-3-5-16(14)22/h2-9,12H,10-11H2,1H3
InChIKeyQQXQRWMLMRGBSL-UHFFFAOYSA-N
XLogP4.54
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.54
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-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531404
2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 23488527
1-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)-2,3-dihydroindole
CID 23481699
4-(4-methylphenyl)sulfanyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidine
CID 23492126
4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine
CID 23490142
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine
CID 2960132
1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2,3-dihydroindole
CID 23481841
1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23481888
4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23488609
N-(2-chlorophenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481771
4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135719368
1,3,3-trimethyl-6-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-6-azabicyclo[3.2.1]octane
CID 23492824

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole?
The IUPAC name of 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole (CID 23481791) is 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole.
What is the SMILES notation for 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole?
The canonical SMILES for 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole is Cc1ccc(Sc2ncnc(N3CCc4ccccc43)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole?
The InChIKey is QQXQRWMLMRGBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-13-6-8-15(9-7-13)26-19-17(23(24)25)18(20-12-21-19)22-11-10-14-4-2-3-5-16(14)22/h2-9,12H,10-11H2,1H3.
What are the key properties of 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole?
1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole has a molecular weight of 364.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole is sourced from PubChem (CID 23481791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).