N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide

C23H23N7O5 — CID 121090446

IUPACN-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide
SMILESCc1cc(Nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)nc(N2CCCCC2)n1
InChIInChI=1S/C23H23N7O5/c1-15-11-21(27-23(24-15)28-9-3-2-4-10-28)25-17-5-7-18(8-6-17)26-22(31)16-12-19(29(32)33)14-20(13-16)30(34)35/h5-8,11-14H,2-4,9-10H2,1H3,(H,26,31)(H,24,25,27)
InChIKeyXEFRLRGHOAZSDD-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.59
Rot. Bonds7

About N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide

N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide (PubChem CID 121090446) has the molecular formula C23H23N7O5 and a molecular weight of 477.48 g/mol. Its IUPAC name is N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide
PubChem CID121090446
Molecular FormulaC23H23N7O5
Molecular Weight477.48 g/mol
Exact Mass477.18
IUPAC NameN-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide
SMILESCc1cc(Nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)nc(N2CCCCC2)n1
InChIInChI=1S/C23H23N7O5/c1-15-11-21(27-23(24-15)28-9-3-2-4-10-28)25-17-5-7-18(8-6-17)26-22(31)16-12-19(29(32)33)14-20(13-16)30(34)35/h5-8,11-14H,2-4,9-10H2,1H3,(H,26,31)(H,24,25,27)
InChIKeyXEFRLRGHOAZSDD-UHFFFAOYSA-N
XLogP4.59
TPSA156.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

3,5-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121090382
3,4-dimethoxy-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 53047832
5-fluoro-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]pyridine-3-carboxamide
CID 122295763
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-pyrrol-1-ylbenzamide
CID 122295711
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide
CID 46267970
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 122295849
1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 53048053
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
CID 122295692
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide
CID 122295615
2-ethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]butanamide
CID 121090365
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 122295885

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide (CID 121090446) is N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide is Cc1cc(Nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)nc(N2CCCCC2)n1.
What is the InChIKey of N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide?
The InChIKey is XEFRLRGHOAZSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O5/c1-15-11-21(27-23(24-15)28-9-3-2-4-10-28)25-17-5-7-18(8-6-17)26-22(31)16-12-19(29(32)33)14-20(13-16)30(34)35/h5-8,11-14H,2-4,9-10H2,1H3,(H,26,31)(H,24,25,27).
What are the key properties of N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide?
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide has a molecular weight of 477.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 121090446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).