2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine

C17H13N3O5S — CID 66970395

IUPAC2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine
SMILESCS(=O)(=O)c1nccc(-c2ccccc2Oc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H13N3O5S/c1-26(23,24)17-18-11-10-15(19-17)14-4-2-3-5-16(14)25-13-8-6-12(7-9-13)20(21)22/h2-11H,1H3
InChIKeyAVLNCASMSYADMW-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.25
Rot. Bonds5

About 2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine

2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine (PubChem CID 66970395) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine
PubChem CID66970395
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine
SMILESCS(=O)(=O)c1nccc(-c2ccccc2Oc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H13N3O5S/c1-26(23,24)17-18-11-10-15(19-17)14-4-2-3-5-16(14)25-13-8-6-12(7-9-13)20(21)22/h2-11H,1H3
InChIKeyAVLNCASMSYADMW-UHFFFAOYSA-N
XLogP3.25
TPSA112.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.25
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

1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene
CID 67843561
2-methyl-4-(4-nitrophenoxy)furo[2,3-b]pyridine
CID 58272180
2-methylsulfonyl-4-phenoxypyrimidine
CID 15405455
2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
CID 71333814
1-[2-(4-nitrophenoxy)phenyl]ethanone
CID 7040232
4-(4-fluorophenoxy)-2-methylsulfonylpyrimidine
CID 141073183
N-methyl-1-[2-(4-nitrophenoxy)phenyl]methanamine
CID 54915610
N-(2-methyl-3-pyridinyl)-2-(4-nitrophenoxy)benzamide
CID 70867966
2-(4-nitrophenoxy)benzoic acid
CID 139059188
4-(4-nitrophenoxy)pyrazolo[1,5-a]pyridine
CID 118197918
2-(4-nitrophenoxy)-N-pyridin-3-ylbenzenesulfonamide
CID 70868021
2-fluoro-4-(4-nitrophenoxy)pyrimidine
CID 133055231

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine?
The IUPAC name of 2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine (CID 66970395) is 2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine.
What is the SMILES notation for 2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine?
The canonical SMILES for 2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine is CS(=O)(=O)c1nccc(-c2ccccc2Oc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine?
The InChIKey is AVLNCASMSYADMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-26(23,24)17-18-11-10-15(19-17)14-4-2-3-5-16(14)25-13-8-6-12(7-9-13)20(21)22/h2-11H,1H3.
What are the key properties of 2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine?
2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine has a molecular weight of 371.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-[2-(4-nitrophenoxy)phenyl]pyrimidine is sourced from PubChem (CID 66970395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).