N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide

C14H10N6O3 — CID 122300962

IUPACN-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide
SMILESO=C(Nc1cnc(-n2ccnc2)nc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N6O3/c21-13(10-1-3-12(4-2-10)20(22)23)18-11-7-16-14(17-8-11)19-6-5-15-9-19/h1-9H,(H,18,21)
InChIKeyIBLAPZFNMVSVCB-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.82
Rot. Bonds4

About N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide

N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide (PubChem CID 122300962) has the molecular formula C14H10N6O3 and a molecular weight of 310.27 g/mol. Its IUPAC name is N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide
PubChem CID122300962
Molecular FormulaC14H10N6O3
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC NameN-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide
SMILESO=C(Nc1cnc(-n2ccnc2)nc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N6O3/c21-13(10-1-3-12(4-2-10)20(22)23)18-11-7-16-14(17-8-11)19-6-5-15-9-19/h1-9H,(H,18,21)
InChIKeyIBLAPZFNMVSVCB-UHFFFAOYSA-N
XLogP1.82
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2-imidazol-1-ylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 121112592
N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
CID 121073858
4-nitro-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide
CID 122300769
N-(2-imidazol-1-ylpyrimidin-5-yl)-2-methoxypyridine-4-carboxamide
CID 122300937
N-(2-imidazol-1-ylpyrimidin-5-yl)indolizine-2-carboxamide
CID 122300920
2,4-difluoro-N-(2-imidazol-1-ylpyrimidin-5-yl)benzamide
CID 121112607
N-(2-imidazol-1-ylpyrimidin-5-yl)-2-methoxypyridine-3-carboxamide
CID 122300910
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-(2-imidazol-1-ylpyrimidin-5-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 122300799
N-(2-imidazol-1-ylpyrimidin-5-yl)-1-methyl-2-oxopyridine-3-carboxamide
CID 122300796
4-imidazol-1-yl-N-(6-methoxy-3-pyridinyl)benzamide
CID 31532934
N-(2-imidazol-1-ylpyrimidin-5-yl)-2-phenyltriazole-4-carboxamide
CID 122300794

Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide?
The IUPAC name of N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide (CID 122300962) is N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide?
The canonical SMILES for N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide is O=C(Nc1cnc(-n2ccnc2)nc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide?
The InChIKey is IBLAPZFNMVSVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O3/c21-13(10-1-3-12(4-2-10)20(22)23)18-11-7-16-14(17-8-11)19-6-5-15-9-19/h1-9H,(H,18,21).
What are the key properties of N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide?
N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide has a molecular weight of 310.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylpyrimidin-5-yl)-4-nitrobenzamide is sourced from PubChem (CID 122300962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).