7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline

C36H24F2N8O2 — CID 157097173

IUPAC7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline
SMILESNc1ccc(F)c(-c2ccn3c(-c4ccccc4)cnc3n2)c1.O=[N+]([O-])c1ccc(F)c(-c2ccn3c(-c4ccccc4)cnc3n2)c1
InChIInChI=1S/C18H11FN4O2.C18H13FN4/c19-15-7-6-13(23(24)25)10-14(15)16-8-9-22-17(11-20-18(22)21-16)12-4-2-1-3-5-12;19-15-7-6-13(20)10-14(15)16-8-9-23-17(11-21-18(23)22-16)12-4-2-1-3-5-12/h1-11H;1-11H,20H2
InChIKeyAFIQOYCGPCOQKC-UHFFFAOYSA-N
MW638.64 g/mol
LogP7.90
Rot. Bonds5

About 7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline

7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline (PubChem CID 157097173) has the molecular formula C36H24F2N8O2 and a molecular weight of 638.64 g/mol. Its IUPAC name is 7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline.

Molecular Properties

Compound Name7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline
PubChem CID157097173
Molecular FormulaC36H24F2N8O2
Molecular Weight638.64 g/mol
Exact Mass638.20
IUPAC Name7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline
SMILESNc1ccc(F)c(-c2ccn3c(-c4ccccc4)cnc3n2)c1.O=[N+]([O-])c1ccc(F)c(-c2ccn3c(-c4ccccc4)cnc3n2)c1
InChIInChI=1S/C18H11FN4O2.C18H13FN4/c19-15-7-6-13(23(24)25)10-14(15)16-8-9-22-17(11-20-18(22)21-16)12-4-2-1-3-5-12;19-15-7-6-13(20)10-14(15)16-8-9-23-17(11-21-18(23)22-16)12-4-2-1-3-5-12/h1-11H;1-11H,20H2
InChIKeyAFIQOYCGPCOQKC-UHFFFAOYSA-N
XLogP7.90
TPSA129.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline?
The IUPAC name of 7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline (CID 157097173) is 7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline.
What is the SMILES notation for 7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline?
The canonical SMILES for 7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline is Nc1ccc(F)c(-c2ccn3c(-c4ccccc4)cnc3n2)c1.O=[N+]([O-])c1ccc(F)c(-c2ccn3c(-c4ccccc4)cnc3n2)c1.
What is the InChIKey of 7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline?
The InChIKey is AFIQOYCGPCOQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O2.C18H13FN4/c19-15-7-6-13(23(24)25)10-14(15)16-8-9-22-17(11-20-18(22)21-16)12-4-2-1-3-5-12;19-15-7-6-13(20)10-14(15)16-8-9-23-17(11-21-18(23)22-16)12-4-2-1-3-5-12/h1-11H;1-11H,20H2.
What are the key properties of 7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline?
7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline has a molecular weight of 638.64 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-5-nitrophenyl)-3-phenylimidazo[1,2-a]pyrimidine;4-fluoro-3-(3-phenylimidazo[1,2-a]pyrimidin-7-yl)aniline is sourced from PubChem (CID 157097173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).