N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

C22H24N6O4 — CID 23490861

IUPACN-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3ncnc(Nc4ccccc4OC)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H24N6O4/c1-31-17-9-7-16(8-10-17)26-11-13-27(14-12-26)22-20(28(29)30)21(23-15-24-22)25-18-5-3-4-6-19(18)32-2/h3-10,15H,11-14H2,1-2H3,(H,23,24,25)
InChIKeyZEXAQBIFTHQJIZ-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.47
Rot. Bonds7

About N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 23490861) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID23490861
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC NameN-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3ncnc(Nc4ccccc4OC)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H24N6O4/c1-31-17-9-7-16(8-10-17)26-11-13-27(14-12-26)22-20(28(29)30)21(23-15-24-22)25-18-5-3-4-6-19(18)32-2/h3-10,15H,11-14H2,1-2H3,(H,23,24,25)
InChIKeyZEXAQBIFTHQJIZ-UHFFFAOYSA-N
XLogP3.47
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.47
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'}

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Related Compounds

6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490858
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
N-(3-chloro-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23483937
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
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'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23490887
N-(3,4-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485436
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23490935
N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 23490876
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 23490861) is N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is COc1ccc(N2CCN(c3ncnc(Nc4ccccc4OC)c3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is ZEXAQBIFTHQJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-31-17-9-7-16(8-10-17)26-11-13-27(14-12-26)22-20(28(29)30)21(23-15-24-22)25-18-5-3-4-6-19(18)32-2/h3-10,15H,11-14H2,1-2H3,(H,23,24,25).
What are the key properties of N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 436.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23490861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).