4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine

C21H15N3O4 — CID 23482286

IUPAC4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
SMILESCc1ccc(Oc2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H15N3O4/c1-14-6-9-17(10-7-14)27-20-19(24(25)26)21(23-13-22-20)28-18-11-8-15-4-2-3-5-16(15)12-18/h2-13H,1H3
InChIKeyAAZCFAHVSITRDT-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.43
Rot. Bonds5

About 4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine

4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine (PubChem CID 23482286) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine.

Molecular Properties

Compound Name4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
PubChem CID23482286
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
SMILESCc1ccc(Oc2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H15N3O4/c1-14-6-9-17(10-7-14)27-20-19(24(25)26)21(23-13-22-20)28-18-11-8-15-4-2-3-5-16(15)12-18/h2-13H,1H3
InChIKeyAAZCFAHVSITRDT-UHFFFAOYSA-N
XLogP5.43
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.43
H-Bond Donors ≤ 50
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

4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23479109
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482188
N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482147
4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
CID 23490782
4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 23479317
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
2-methyl-8-[5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-yl]oxyquinoline
CID 23490631
6-(4-methylphenoxy)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528288
4-chloro-6-(3-methylphenoxy)-5-nitropyrimidine
CID 62102169
4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 22539058
N-(5-chloro-2-pyridinyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482219

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine?
The IUPAC name of 4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine (CID 23482286) is 4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine.
What is the SMILES notation for 4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine?
The canonical SMILES for 4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine is Cc1ccc(Oc2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine?
The InChIKey is AAZCFAHVSITRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-14-6-9-17(10-7-14)27-20-19(24(25)26)21(23-13-22-20)28-18-11-8-15-4-2-3-5-16(15)12-18/h2-13H,1H3.
What are the key properties of 4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine?
4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine has a molecular weight of 373.37 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine is sourced from PubChem (CID 23482286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).