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

C23H26N6O4 — CID 23490872

IUPACN-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCCOc1ccc(Nc2ncnc(N3CCN(c4ccc(OC)cc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H26N6O4/c1-3-33-20-8-4-17(5-9-20)26-22-21(29(30)31)23(25-16-24-22)28-14-12-27(13-15-28)18-6-10-19(32-2)11-7-18/h4-11,16H,3,12-15H2,1-2H3,(H,24,25,26)
InChIKeyYYIYNODWOTYUOG-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.86
Rot. Bonds8

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

N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 23490872) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID23490872
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC NameN-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCCOc1ccc(Nc2ncnc(N3CCN(c4ccc(OC)cc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H26N6O4/c1-3-33-20-8-4-17(5-9-20)26-22-21(29(30)31)23(25-16-24-22)28-14-12-27(13-15-28)18-6-10-19(32-2)11-7-18/h4-11,16H,3,12-15H2,1-2H3,(H,24,25,26)
InChIKeyYYIYNODWOTYUOG-UHFFFAOYSA-N
XLogP3.86
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23490321
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
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-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 23490872) is N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is CCOc1ccc(Nc2ncnc(N3CCN(c4ccc(OC)cc4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is YYIYNODWOTYUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-3-33-20-8-4-17(5-9-20)26-22-21(29(30)31)23(25-16-24-22)28-14-12-27(13-15-28)18-6-10-19(32-2)11-7-18/h4-11,16H,3,12-15H2,1-2H3,(H,24,25,26).
What are the key properties of N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 450.50 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23490872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).