3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide

C16H17N5O3 — CID 90544457

IUPAC3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
SMILESO=C(Nc1cc(N2CCCCC2)ncn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N5O3/c22-16(12-5-4-6-13(9-12)21(23)24)19-14-10-15(18-11-17-14)20-7-2-1-3-8-20/h4-6,9-11H,1-3,7-8H2,(H,17,18,19,22)
InChIKeyCVUCIGZFMFDVSU-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.63
Rot. Bonds4

About 3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide

3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide (PubChem CID 90544457) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
PubChem CID90544457
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
SMILESO=C(Nc1cc(N2CCCCC2)ncn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N5O3/c22-16(12-5-4-6-13(9-12)21(23)24)19-14-10-15(18-11-17-14)20-7-2-1-3-8-20/h4-6,9-11H,1-3,7-8H2,(H,17,18,19,22)
InChIKeyCVUCIGZFMFDVSU-UHFFFAOYSA-N
XLogP2.63
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
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 3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide 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

3-chloro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 90544619
2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 90544841
3-nitro-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 122298793
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide
CID 90543897
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide
CID 46267970
N-(6-piperidin-1-ylpyrimidin-4-yl)-3-(tetrazol-1-yl)benzamide
CID 90544570
4-iodo-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 90544651
N-(6-piperidin-1-ylpyrimidin-4-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 90544561
N-(6-piperidin-1-ylpyrimidin-4-yl)-4-sulfamoylbenzamide
CID 90544462
N-(6-piperidin-1-ylpyrimidin-4-yl)pyrimidine-2-carboxamide
CID 90544711
N-[2-oxo-2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 90544511
N-(6-piperidin-1-ylpyrimidin-4-yl)cyclopentanecarboxamide
CID 90544433

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide?
The IUPAC name of 3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide (CID 90544457) is 3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide.
What is the SMILES notation for 3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide?
The canonical SMILES for 3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide is O=C(Nc1cc(N2CCCCC2)ncn1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide?
The InChIKey is CVUCIGZFMFDVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c22-16(12-5-4-6-13(9-12)21(23)24)19-14-10-15(18-11-17-14)20-7-2-1-3-8-20/h4-6,9-11H,1-3,7-8H2,(H,17,18,19,22).
What are the key properties of 3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide?
3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide has a molecular weight of 327.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide is sourced from PubChem (CID 90544457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).