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

C20H21N7O2 — CID 22532900

IUPACN-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc(N3CCN(c4ccccn4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N7O2/c1-15-5-7-16(8-6-15)24-19-18(27(28)29)20(23-14-22-19)26-12-10-25(11-13-26)17-4-2-3-9-21-17/h2-9,14H,10-13H2,1H3,(H,22,23,24)
InChIKeyRLHRCDUYSLOYTJ-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.16
Rot. Bonds5

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

N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 22532900) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID22532900
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC NameN-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc(N3CCN(c4ccccn4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N7O2/c1-15-5-7-16(8-6-15)24-19-18(27(28)29)20(23-14-22-19)26-12-10-25(11-13-26)17-4-2-3-9-21-17/h2-9,14H,10-13H2,1H3,(H,22,23,24)
InChIKeyRLHRCDUYSLOYTJ-UHFFFAOYSA-N
XLogP3.16
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.16
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

N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22533448
6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490316
N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532565
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532903
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490866
N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
N-[4-[[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23490197
N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23484797
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (CID 22532900) is N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is Cc1ccc(Nc2ncnc(N3CCN(c4ccccn4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is RLHRCDUYSLOYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-15-5-7-16(8-6-15)24-19-18(27(28)29)20(23-14-22-19)26-12-10-25(11-13-26)17-4-2-3-9-21-17/h2-9,14H,10-13H2,1H3,(H,22,23,24).
What are the key properties of N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 391.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 22532900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).