4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine

C22H17N3O4 — CID 23479109

IUPAC4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
SMILESCc1cc(C)cc(Oc2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C22H17N3O4/c1-14-9-15(2)11-19(10-14)29-22-20(25(26)27)21(23-13-24-22)28-18-8-7-16-5-3-4-6-17(16)12-18/h3-13H,1-2H3
InChIKeyKHZVMPKWELSVRW-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.74
Rot. Bonds5

About 4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine

4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine (PubChem CID 23479109) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
PubChem CID23479109
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
SMILESCc1cc(C)cc(Oc2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C22H17N3O4/c1-14-9-15(2)11-19(10-14)29-22-20(25(26)27)21(23-13-24-22)28-18-8-7-16-5-3-4-6-17(16)12-18/h3-13H,1-2H3
InChIKeyKHZVMPKWELSVRW-UHFFFAOYSA-N
XLogP5.74
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.74
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-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482286
4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 23479317
4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23477233
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
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482147
4-chloro-6-(3-methylphenoxy)-5-nitropyrimidine
CID 62102169
2-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 23479195
N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479243
4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
CID 23490782
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-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine?
The IUPAC name of 4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine (CID 23479109) is 4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine is Cc1cc(C)cc(Oc2ncnc(Oc3ccc4ccccc4c3)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine?
The InChIKey is KHZVMPKWELSVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-14-9-15(2)11-19(10-14)29-22-20(25(26)27)21(23-13-24-22)28-18-8-7-16-5-3-4-6-17(16)12-18/h3-13H,1-2H3.
What are the key properties of 4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine?
4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine has a molecular weight of 387.40 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine is sourced from PubChem (CID 23479109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).