6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine

C22H18N4O3 — CID 22527625

IUPAC6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
SMILESCCc1ccc(Oc2ncnc(Nc3cccc4ccccc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O3/c1-2-15-10-12-17(13-11-15)29-22-20(26(27)28)21(23-14-24-22)25-19-9-5-7-16-6-3-4-8-18(16)19/h3-14H,2H2,1H3,(H,23,24,25)
InChIKeyAPPUQINNNLYUHI-UHFFFAOYSA-N
MW386.41 g/mol
LogP5.64
Rot. Bonds6

About 6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine

6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine (PubChem CID 22527625) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
PubChem CID22527625
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
SMILESCCc1ccc(Oc2ncnc(Nc3cccc4ccccc34)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O3/c1-2-15-10-12-17(13-11-15)29-22-20(26(27)28)21(23-14-24-22)25-19-9-5-7-16-6-3-4-8-18(16)19/h3-14H,2H2,1H3,(H,23,24,25)
InChIKeyAPPUQINNNLYUHI-UHFFFAOYSA-N
XLogP5.64
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromophenoxy)-N-(2-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482786
N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482188
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527910
dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486436
6-(2,2-dimethylhydrazinyl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527503
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22537013
6-cyclohexyloxy-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527631
methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483341
N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536525
6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23486721

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine (CID 22527625) is 6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine is CCc1ccc(Oc2ncnc(Nc3cccc4ccccc34)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
The InChIKey is APPUQINNNLYUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-2-15-10-12-17(13-11-15)29-22-20(26(27)28)21(23-14-24-22)25-19-9-5-7-16-6-3-4-8-18(16)19/h3-14H,2H2,1H3,(H,23,24,25).
What are the key properties of 6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine?
6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine has a molecular weight of 386.41 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22527625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).