3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine

C18H12N4O2S — CID 746368

IUPAC3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine
SMILESO=[N+]([O-])c1ccccc1Sc1c(-c2ccccc2)nc2ncccn12
InChIInChI=1S/C18H12N4O2S/c23-22(24)14-9-4-5-10-15(14)25-17-16(13-7-2-1-3-8-13)20-18-19-11-6-12-21(17)18/h1-12H
InChIKeyNHLDIMZUGKCNGL-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.46
Rot. Bonds4

About 3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine

3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine (PubChem CID 746368) has the molecular formula C18H12N4O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is 3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine
PubChem CID746368
Molecular FormulaC18H12N4O2S
Molecular Weight348.39 g/mol
Exact Mass348.07
IUPAC Name3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine
SMILESO=[N+]([O-])c1ccccc1Sc1c(-c2ccccc2)nc2ncccn12
InChIInChI=1S/C18H12N4O2S/c23-22(24)14-9-4-5-10-15(14)25-17-16(13-7-2-1-3-8-13)20-18-19-11-6-12-21(17)18/h1-12H
InChIKeyNHLDIMZUGKCNGL-UHFFFAOYSA-N
XLogP4.46
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine?
The IUPAC name of 3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine (CID 746368) is 3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine is O=[N+]([O-])c1ccccc1Sc1c(-c2ccccc2)nc2ncccn12.
What is the InChIKey of 3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine?
The InChIKey is NHLDIMZUGKCNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2S/c23-22(24)14-9-4-5-10-15(14)25-17-16(13-7-2-1-3-8-13)20-18-19-11-6-12-21(17)18/h1-12H.
What are the key properties of 3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine?
3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine has a molecular weight of 348.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 746368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).