4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine

C18H15N3O5 — CID 146290818

IUPAC4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine
SMILESCOc1ncnc(Oc2cccc(OCc3ccccc3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5/c1-24-17-16(21(22)23)18(20-12-19-17)26-15-9-5-8-14(10-15)25-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3
InChIKeyPJDNAWREVIZTGC-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.76
Rot. Bonds7

About 4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine

4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine (PubChem CID 146290818) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine.

Molecular Properties

Compound Name4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine
PubChem CID146290818
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine
SMILESCOc1ncnc(Oc2cccc(OCc3ccccc3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5/c1-24-17-16(21(22)23)18(20-12-19-17)26-15-9-5-8-14(10-15)25-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3
InChIKeyPJDNAWREVIZTGC-UHFFFAOYSA-N
XLogP3.76
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine
CID 80876502
[6-[(3-methoxyphenyl)methoxy]-5-nitropyrimidin-4-yl]hydrazine
CID 80906474
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
4-chloro-6-(3-methylphenoxy)-5-nitropyrimidine
CID 62102169
4-(2-methoxyphenoxy)-5-nitro-6-pyridin-3-yloxypyrimidine
CID 22538100
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
N'-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537087
4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482286
4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23479109
N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482147
1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107622
4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 22539058

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine?
The IUPAC name of 4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine (CID 146290818) is 4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine.
What is the SMILES notation for 4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine?
The canonical SMILES for 4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine is COc1ncnc(Oc2cccc(OCc3ccccc3)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine?
The InChIKey is PJDNAWREVIZTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-24-17-16(21(22)23)18(20-12-19-17)26-15-9-5-8-14(10-15)25-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3.
What are the key properties of 4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine?
4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine has a molecular weight of 353.33 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-nitro-6-(3-phenylmethoxyphenoxy)pyrimidine is sourced from PubChem (CID 146290818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).