3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine

C18H12N4O2S — CID 704574

IUPAC3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine
SMILESO=[N+]([O-])c1ccc(Sc2c(-c3ccccc3)nc3ncccn23)cc1
InChIInChI=1S/C18H12N4O2S/c23-22(24)14-7-9-15(10-8-14)25-17-16(13-5-2-1-3-6-13)20-18-19-11-4-12-21(17)18/h1-12H
InChIKeyBRCKXNVTTZPZJR-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.46
Rot. Bonds4

About 3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine

3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine (PubChem CID 704574) has the molecular formula C18H12N4O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is 3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine
PubChem CID704574
Molecular FormulaC18H12N4O2S
Molecular Weight348.39 g/mol
Exact Mass348.07
IUPAC Name3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine
SMILESO=[N+]([O-])c1ccc(Sc2c(-c3ccccc3)nc3ncccn23)cc1
InChIInChI=1S/C18H12N4O2S/c23-22(24)14-7-9-15(10-8-14)25-17-16(13-5-2-1-3-6-13)20-18-19-11-4-12-21(17)18/h1-12H
InChIKeyBRCKXNVTTZPZJR-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'}

Analyze 3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-3-(4-nitrophenyl)imidazo[1,2-a]pyrimidine
CID 69376666
8-nitropyrimido[2,1-b]quinazolin-6-one
CID 15548245
2-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)ethanamine
CID 82292189
4-nitro-11,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene
CID 142429861
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
2-phenyl-3-pyridin-2-ylsulfanylimidazo[1,2-a]pyridine
CID 122210716
5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole
CID 139191662
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
2-(4-nitrophenyl)sulfanyl-1,3-thiazole
CID 54190351
2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine
CID 90362578
4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 135420019

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine?
The IUPAC name of 3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine (CID 704574) is 3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine is O=[N+]([O-])c1ccc(Sc2c(-c3ccccc3)nc3ncccn23)cc1.
What is the InChIKey of 3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine?
The InChIKey is BRCKXNVTTZPZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2S/c23-22(24)14-7-9-15(10-8-14)25-17-16(13-5-2-1-3-6-13)20-18-19-11-4-12-21(17)18/h1-12H.
What are the key properties of 3-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine?
3-(4-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-(4-nitrophenyl)sulfanyl-2-phenylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 704574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).