N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide

C11H9N5O4 — CID 135491145

IUPACN-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide
SMILESNc1nc[nH]c(=O)c1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9N5O4/c12-9-8(11(18)14-5-13-9)15-10(17)6-2-1-3-7(4-6)16(19)20/h1-5H,(H,15,17)(H3,12,13,14,18)
InChIKeyASTKSTGTLXNQHB-UHFFFAOYSA-N
MW275.22 g/mol
LogP0.51
Rot. Bonds3

About N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide

N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide (PubChem CID 135491145) has the molecular formula C11H9N5O4 and a molecular weight of 275.22 g/mol. Its IUPAC name is N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide
PubChem CID135491145
Molecular FormulaC11H9N5O4
Molecular Weight275.22 g/mol
Exact Mass275.07
IUPAC NameN-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide
SMILESNc1nc[nH]c(=O)c1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9N5O4/c12-9-8(11(18)14-5-13-9)15-10(17)6-2-1-3-7(4-6)16(19)20/h1-5H,(H,15,17)(H3,12,13,14,18)
InChIKeyASTKSTGTLXNQHB-UHFFFAOYSA-N
XLogP0.51
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3807378
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-(3-amino-4-methoxyphenyl)-3-nitrobenzamide
CID 43599838
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide
CID 2148521
N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzamide
CID 872142
N-[4-(hydroxymethyl)-2-pyridinyl]-3-nitrobenzamide
CID 82343569

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide?
The IUPAC name of N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide (CID 135491145) is N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide?
The canonical SMILES for N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide is Nc1nc[nH]c(=O)c1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide?
The InChIKey is ASTKSTGTLXNQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O4/c12-9-8(11(18)14-5-13-9)15-10(17)6-2-1-3-7(4-6)16(19)20/h1-5H,(H,15,17)(H3,12,13,14,18).
What are the key properties of N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide?
N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide has a molecular weight of 275.22 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide is sourced from PubChem (CID 135491145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).