N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide

C20H15N7O3 — CID 121073858

IUPACN-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(Nc2cc(-n3ccnc3)ncn2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15N7O3/c28-20(14-1-7-17(8-2-14)27(29)30)25-16-5-3-15(4-6-16)24-18-11-19(23-12-22-18)26-10-9-21-13-26/h1-13H,(H,25,28)(H,22,23,24)
InChIKeyFLEPUCJAUXCJTF-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.57
Rot. Bonds6

About N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide

N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide (PubChem CID 121073858) has the molecular formula C20H15N7O3 and a molecular weight of 401.39 g/mol. Its IUPAC name is N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
PubChem CID121073858
Molecular FormulaC20H15N7O3
Molecular Weight401.39 g/mol
Exact Mass401.12
IUPAC NameN-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(Nc2cc(-n3ccnc3)ncn2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15N7O3/c28-20(14-1-7-17(8-2-14)27(29)30)25-16-5-3-15(4-6-16)24-18-11-19(23-12-22-18)26-10-9-21-13-26/h1-13H,(H,25,28)(H,22,23,24)
InChIKeyFLEPUCJAUXCJTF-UHFFFAOYSA-N
XLogP3.57
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-fluoro-N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121073828
N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]pyridine-3-carboxamide
CID 122291297
N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122291399
N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide
CID 122300962
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide
CID 121073995
1-(3-fluorophenyl)-3-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]urea;hydrochloride
CID 154828685
1-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(2-methylphenyl)urea
CID 70702504
2-cyclopentyl-N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122291339
1-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(3-methoxyphenyl)urea
CID 121074248
4-chloro-N-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122311866
N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122291300
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
CID 108771190

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide (CID 121073858) is N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide is O=C(Nc1ccc(Nc2cc(-n3ccnc3)ncn2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide?
The InChIKey is FLEPUCJAUXCJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O3/c28-20(14-1-7-17(8-2-14)27(29)30)25-16-5-3-15(4-6-16)24-18-11-19(23-12-22-18)26-10-9-21-13-26/h1-13H,(H,25,28)(H,22,23,24).
What are the key properties of N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide?
N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide has a molecular weight of 401.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 121073858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).