N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

C21H21BrN6O3 — CID 23490868

IUPACN-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3ncnc(Nc4ccc(Br)cc4)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H21BrN6O3/c1-31-18-8-6-17(7-9-18)26-10-12-27(13-11-26)21-19(28(29)30)20(23-14-24-21)25-16-4-2-15(22)3-5-16/h2-9,14H,10-13H2,1H3,(H,23,24,25)
InChIKeyBTKXLWFETURHKJ-UHFFFAOYSA-N
MW485.34 g/mol
LogP4.23
Rot. Bonds6

About N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 23490868) has the molecular formula C21H21BrN6O3 and a molecular weight of 485.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID23490868
Molecular FormulaC21H21BrN6O3
Molecular Weight485.34 g/mol
Exact Mass484.09
IUPAC NameN-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3ncnc(Nc4ccc(Br)cc4)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H21BrN6O3/c1-31-18-8-6-17(7-9-18)26-10-12-27(13-11-26)21-19(28(29)30)20(23-14-24-21)25-16-4-2-15(22)3-5-16/h2-9,14H,10-13H2,1H3,(H,23,24,25)
InChIKeyBTKXLWFETURHKJ-UHFFFAOYSA-N
XLogP4.23
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490866
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
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-chloro-4-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485225
6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23490321
N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490927
N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22533448
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
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23490935

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 23490868) is N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is COc1ccc(N2CCN(c3ncnc(Nc4ccc(Br)cc4)c3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is BTKXLWFETURHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O3/c1-31-18-8-6-17(7-9-18)26-10-12-27(13-11-26)21-19(28(29)30)20(23-14-24-21)25-16-4-2-15(22)3-5-16/h2-9,14H,10-13H2,1H3,(H,23,24,25).
What are the key properties of N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 485.34 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23490868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).