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

C23H24N6O3 — CID 46267970

IUPACN-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(N2CCCCC2)n1
InChIInChI=1S/C23H24N6O3/c1-16-24-21(15-22(25-16)28-12-3-2-4-13-28)26-18-8-10-19(11-9-18)27-23(30)17-6-5-7-20(14-17)29(31)32/h5-11,14-15H,2-4,12-13H2,1H3,(H,27,30)(H,24,25,26)
InChIKeyHXHAPCMHJFSSFT-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.68
Rot. Bonds6

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

N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide (PubChem CID 46267970) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide
PubChem CID46267970
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC NameN-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(N2CCCCC2)n1
InChIInChI=1S/C23H24N6O3/c1-16-24-21(15-22(25-16)28-12-3-2-4-13-28)26-18-8-10-19(11-9-18)27-23(30)17-6-5-7-20(14-17)29(31)32/h5-11,14-15H,2-4,12-13H2,1H3,(H,27,30)(H,24,25,26)
InChIKeyHXHAPCMHJFSSFT-UHFFFAOYSA-N
XLogP4.68
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.68
H-Bond Donors ≤ 52
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-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-nitrobenzamide
CID 46267969
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748367
N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3,5-dinitrobenzamide
CID 121090446
3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 90544457
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46267978
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
3,4-dimethoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 50748387
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122297128
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]cyclopentanecarboxamide
CID 50748406
2-fluoro-N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 46267964
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 46267979
3-nitro-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 122298793

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide (CID 46267970) is N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide is Cc1nc(Nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(N2CCCCC2)n1.
What is the InChIKey of N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide?
The InChIKey is HXHAPCMHJFSSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-16-24-21(15-22(25-16)28-12-3-2-4-13-28)26-18-8-10-19(11-9-18)27-23(30)17-6-5-7-20(14-17)29(31)32/h5-11,14-15H,2-4,12-13H2,1H3,(H,27,30)(H,24,25,26).
What are the key properties of N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide?
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide has a molecular weight of 432.48 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 46267970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).