4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine

C17H13N3O4S — CID 22534103

IUPAC4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine
SMILESCOc1ccccc1Oc1ncnc(Sc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4S/c1-23-13-9-5-6-10-14(13)24-16-15(20(21)22)17(19-11-18-16)25-12-7-3-2-4-8-12/h2-11H,1H3
InChIKeyVSDPLVHZVGRLML-UHFFFAOYSA-N
MW355.38 g/mol
LogP4.34
Rot. Bonds6

About 4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine

4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine (PubChem CID 22534103) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine
PubChem CID22534103
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine
SMILESCOc1ccccc1Oc1ncnc(Sc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O4S/c1-23-13-9-5-6-10-14(13)24-16-15(20(21)22)17(19-11-18-16)25-12-7-3-2-4-8-12/h2-11H,1H3
InChIKeyVSDPLVHZVGRLML-UHFFFAOYSA-N
XLogP4.34
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.34
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

4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine
CID 22534102
4-(2-methoxyphenoxy)-5-nitro-6-pyridin-3-yloxypyrimidine
CID 22538100
6-(2-methoxyphenoxy)-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22531140
methyl 4-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483451
N-(2-methoxyethyl)-6-(2-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22534878
1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine
CID 22528107
4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine
CID 23488588
4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23479139
N-(2,4-dimethylphenyl)-6-(2-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22525693
4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine
CID 22534265
2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531642
4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine
CID 23490142

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine?
The IUPAC name of 4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine (CID 22534103) is 4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine.
What is the SMILES notation for 4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine?
The canonical SMILES for 4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine is COc1ccccc1Oc1ncnc(Sc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine?
The InChIKey is VSDPLVHZVGRLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-23-13-9-5-6-10-14(13)24-16-15(20(21)22)17(19-11-18-16)25-12-7-3-2-4-8-12/h2-11H,1H3.
What are the key properties of 4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine?
4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine has a molecular weight of 355.38 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine is sourced from PubChem (CID 22534103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).