4-amino-3-nitro-N-pyrimidin-5-ylbenzamide

C11H9N5O3 — CID 104862717

IUPAC4-amino-3-nitro-N-pyrimidin-5-ylbenzamide
SMILESNc1ccc(C(=O)Nc2cncnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N5O3/c12-9-2-1-7(3-10(9)16(18)19)11(17)15-8-4-13-6-14-5-8/h1-6H,12H2,(H,15,17)
InChIKeyNPIQVLXSVMEWAU-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.22
Rot. Bonds3

About 4-amino-3-nitro-N-pyrimidin-5-ylbenzamide

4-amino-3-nitro-N-pyrimidin-5-ylbenzamide (PubChem CID 104862717) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 4-amino-3-nitro-N-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-pyrimidin-5-ylbenzamide
PubChem CID104862717
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC Name4-amino-3-nitro-N-pyrimidin-5-ylbenzamide
SMILESNc1ccc(C(=O)Nc2cncnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N5O3/c12-9-2-1-7(3-10(9)16(18)19)11(17)15-8-4-13-6-14-5-8/h1-6H,12H2,(H,15,17)
InChIKeyNPIQVLXSVMEWAU-UHFFFAOYSA-N
XLogP1.22
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-hydrazinyl-4-nitro-N-pyrimidin-5-ylbenzamide
CID 107590008
4-amino-N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 60698538
4-amino-N-(3,5-dichlorophenyl)-3-nitrobenzamide
CID 60631186
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115885265
4-amino-N-(4-cyanophenyl)-3-nitrobenzamide
CID 60630970
3-amino-4-methyl-N-pyrimidin-5-ylbenzamide
CID 107587369
N-(4-amino-3-nitrophenyl)-6-chloropyridine-3-carboxamide
CID 86248819
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3-nitrobenzamide
CID 8921001
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 60516646
3-amino-4-nitro-N-pyridin-4-ylbenzamide
CID 62681915
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 38402521

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-pyrimidin-5-ylbenzamide?
The IUPAC name of 4-amino-3-nitro-N-pyrimidin-5-ylbenzamide (CID 104862717) is 4-amino-3-nitro-N-pyrimidin-5-ylbenzamide.
What is the SMILES notation for 4-amino-3-nitro-N-pyrimidin-5-ylbenzamide?
The canonical SMILES for 4-amino-3-nitro-N-pyrimidin-5-ylbenzamide is Nc1ccc(C(=O)Nc2cncnc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitro-N-pyrimidin-5-ylbenzamide?
The InChIKey is NPIQVLXSVMEWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c12-9-2-1-7(3-10(9)16(18)19)11(17)15-8-4-13-6-14-5-8/h1-6H,12H2,(H,15,17).
What are the key properties of 4-amino-3-nitro-N-pyrimidin-5-ylbenzamide?
4-amino-3-nitro-N-pyrimidin-5-ylbenzamide has a molecular weight of 259.23 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitro-N-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 104862717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).