N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide

C21H16N8O5 — CID 121073995

IUPACN-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide
SMILESCc1nccn1-c1cc(Nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)ncn1
InChIInChI=1S/C21H16N8O5/c1-13-22-6-7-27(13)20-11-19(23-12-24-20)25-15-2-4-16(5-3-15)26-21(30)14-8-17(28(31)32)10-18(9-14)29(33)34/h2-12H,1H3,(H,26,30)(H,23,24,25)
InChIKeyDSKICAKXTGTWED-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.78
Rot. Bonds7

About N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide

N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide (PubChem CID 121073995) has the molecular formula C21H16N8O5 and a molecular weight of 460.41 g/mol. Its IUPAC name is N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide
PubChem CID121073995
Molecular FormulaC21H16N8O5
Molecular Weight460.41 g/mol
Exact Mass460.12
IUPAC NameN-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide
SMILESCc1nccn1-c1cc(Nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)ncn1
InChIInChI=1S/C21H16N8O5/c1-13-22-6-7-27(13)20-11-19(23-12-24-20)25-15-2-4-16(5-3-15)26-21(30)14-8-17(28(31)32)10-18(9-14)29(33)34/h2-12H,1H3,(H,26,30)(H,23,24,25)
InChIKeyDSKICAKXTGTWED-UHFFFAOYSA-N
XLogP3.78
TPSA171.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121073990
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide
CID 121073719
2,5-dimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121073969
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]cyclobutanecarboxamide
CID 122291838
4-methyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 122291920
2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122291877
1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 121074302
N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
CID 121073858
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 121073957
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-pyrrol-1-ylacetamide
CID 122291908
1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 121074292
(3S)-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]oxolane-3-carboxamide
CID 122291873

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide (CID 121073995) is N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide is Cc1nccn1-c1cc(Nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)ncn1.
What is the InChIKey of N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide?
The InChIKey is DSKICAKXTGTWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8O5/c1-13-22-6-7-27(13)20-11-19(23-12-24-20)25-15-2-4-16(5-3-15)26-21(30)14-8-17(28(31)32)10-18(9-14)29(33)34/h2-12H,1H3,(H,26,30)(H,23,24,25).
What are the key properties of N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide?
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide has a molecular weight of 460.41 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 121073995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).