N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

C20H21N7O2 — CID 23488217

IUPACN-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)ncnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H21N7O2/c28-27(29)18-19(22-14-16-6-2-1-3-7-16)23-15-24-20(18)26-12-10-25(11-13-26)17-8-4-5-9-21-17/h1-9,15H,10-14H2,(H,22,23,24)
InChIKeyCTNHWUTXGYLRGX-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.72
Rot. Bonds6

About N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 23488217) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID23488217
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC NameN-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)ncnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H21N7O2/c28-27(29)18-19(22-14-16-6-2-1-3-7-16)23-15-24-20(18)26-12-10-25(11-13-26)17-8-4-5-9-21-17/h1-9,15H,10-14H2,(H,22,23,24)
InChIKeyCTNHWUTXGYLRGX-UHFFFAOYSA-N
XLogP2.72
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3860991
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3713516
N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3610686
N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3857484
N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488078
5-nitro-N-(2-piperidin-1-ylethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22526127
tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate
CID 3872326
N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22538395
N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532900
N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22538456
6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491599
4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (CID 23488217) is N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is O=[N+]([O-])c1c(NCc2ccccc2)ncnc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is CTNHWUTXGYLRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c28-27(29)18-19(22-14-16-6-2-1-3-7-16)23-15-24-20(18)26-12-10-25(11-13-26)17-8-4-5-9-21-17/h1-9,15H,10-14H2,(H,22,23,24).
What are the key properties of N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 391.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 23488217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).