2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine

C20H16N4O3S — CID 69378587

IUPAC2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine
SMILESCOc1ccc(-c2nc3ncc([N+](=O)[O-])cn3c2-c2ccc(SC)cc2)cc1
InChIInChI=1S/C20H16N4O3S/c1-27-16-7-3-13(4-8-16)18-19(14-5-9-17(28-2)10-6-14)23-12-15(24(25)26)11-21-20(23)22-18/h3-12H,1-2H3
InChIKeyJSZPVFGAXAPLHQ-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.70
Rot. Bonds5

About 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine

2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine (PubChem CID 69378587) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine
PubChem CID69378587
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine
SMILESCOc1ccc(-c2nc3ncc([N+](=O)[O-])cn3c2-c2ccc(SC)cc2)cc1
InChIInChI=1S/C20H16N4O3S/c1-27-16-7-3-13(4-8-16)18-19(14-5-9-17(28-2)10-6-14)23-12-15(24(25)26)11-21-20(23)22-18/h3-12H,1-2H3
InChIKeyJSZPVFGAXAPLHQ-UHFFFAOYSA-N
XLogP4.70
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.70
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine?
The IUPAC name of 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine (CID 69378587) is 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine is COc1ccc(-c2nc3ncc([N+](=O)[O-])cn3c2-c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine?
The InChIKey is JSZPVFGAXAPLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-27-16-7-3-13(4-8-16)18-19(14-5-9-17(28-2)10-6-14)23-12-15(24(25)26)11-21-20(23)22-18/h3-12H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine?
2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine has a molecular weight of 392.44 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)-6-nitroimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 69378587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).