N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

C21H22N6O3 — CID 23490505

IUPACN-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc(N3CCN(c4ccccc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N6O3/c1-30-18-9-7-16(8-10-18)24-20-19(27(28)29)21(23-15-22-20)26-13-11-25(12-14-26)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,22,23,24)
InChIKeyRHLDIGVGWDEFKZ-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.46
Rot. Bonds6

About N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 23490505) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID23490505
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC NameN-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc(N3CCN(c4ccccc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N6O3/c1-30-18-9-7-16(8-10-18)24-20-19(27(28)29)21(23-15-22-20)26-13-11-25(12-14-26)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,22,23,24)
InChIKeyRHLDIGVGWDEFKZ-UHFFFAOYSA-N
XLogP3.46
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.46
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

6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
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-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22533448
N-(3,4-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485436
6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23490321
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
N-(3-chloro-4-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485225
N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23484797
N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490927

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (CID 23490505) is N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is COc1ccc(Nc2ncnc(N3CCN(c4ccccc4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is RHLDIGVGWDEFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-30-18-9-7-16(8-10-18)24-20-19(27(28)29)21(23-15-22-20)26-13-11-25(12-14-26)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,22,23,24).
What are the key properties of N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 406.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 23490505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).