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

C20H21N7O3 — CID 22533448

IUPACN-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc(N3CCN(c4ccccn4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N7O3/c1-30-16-7-5-15(6-8-16)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)
InChIKeyBJQROEMIJLXZOQ-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.86
Rot. Bonds6

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

N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 22533448) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID22533448
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC NameN-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc(N3CCN(c4ccccn4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H21N7O3/c1-30-16-7-5-15(6-8-16)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)
InChIKeyBJQROEMIJLXZOQ-UHFFFAOYSA-N
XLogP2.86
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
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

N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532900
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23490321
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490866
N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490868
N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490872
N-(3,4-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485436
N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532565
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490858
N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490861

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (CID 22533448) is N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is COc1ccc(Nc2ncnc(N3CCN(c4ccccn4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is BJQROEMIJLXZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-30-16-7-5-15(6-8-16)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-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 407.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 22533448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).