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

C23H24N6O3 — CID 46267969

IUPACN-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-nitrobenzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc(N2CCCCC2)n1
InChIInChI=1S/C23H24N6O3/c1-16-24-21(15-22(25-16)28-13-5-2-6-14-28)26-17-9-11-18(12-10-17)27-23(30)19-7-3-4-8-20(19)29(31)32/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,27,30)(H,24,25,26)
InChIKeyMBYKRPZLNSATBK-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.68
Rot. Bonds6

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

N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-nitrobenzamide (PubChem CID 46267969) 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]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-nitrobenzamide
PubChem CID46267969
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC NameN-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-nitrobenzamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc(N2CCCCC2)n1
InChIInChI=1S/C23H24N6O3/c1-16-24-21(15-22(25-16)28-13-5-2-6-14-28)26-17-9-11-18(12-10-17)27-23(30)19-7-3-4-8-20(19)29(31)32/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,27,30)(H,24,25,26)
InChIKeyMBYKRPZLNSATBK-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

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]-3-nitrobenzamide
CID 46267970
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 46267925
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748367
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 46267979
5-chloro-2-methoxy-N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 50748451
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]cyclopentanecarboxamide
CID 50748406
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122297128
1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50747982
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide
CID 121032274
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46267978

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-nitrobenzamide (CID 46267969) is N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-nitrobenzamide is Cc1nc(Nc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc(N2CCCCC2)n1.
What is the InChIKey of N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-nitrobenzamide?
The InChIKey is MBYKRPZLNSATBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-16-24-21(15-22(25-16)28-13-5-2-6-14-28)26-17-9-11-18(12-10-17)27-23(30)19-7-3-4-8-20(19)29(31)32/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(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]-2-nitrobenzamide?
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-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]-2-nitrobenzamide is sourced from PubChem (CID 46267969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).