2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine

C18H14FN3O3S — CID 46033925

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine
SMILESCc1cc(Oc2ccc([N+](=O)[O-])cc2)nc(SCc2ccccc2F)n1
InChIInChI=1S/C18H14FN3O3S/c1-12-10-17(25-15-8-6-14(7-9-15)22(23)24)21-18(20-12)26-11-13-4-2-3-5-16(13)19/h2-10H,11H2,1H3
InChIKeyJAXAOMHLECSTRM-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.92
Rot. Bonds6

About 2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine

2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine (PubChem CID 46033925) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine
PubChem CID46033925
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine
SMILESCc1cc(Oc2ccc([N+](=O)[O-])cc2)nc(SCc2ccccc2F)n1
InChIInChI=1S/C18H14FN3O3S/c1-12-10-17(25-15-8-6-14(7-9-15)22(23)24)21-18(20-12)26-11-13-4-2-3-5-16(13)19/h2-10H,11H2,1H3
InChIKeyJAXAOMHLECSTRM-UHFFFAOYSA-N
XLogP4.92
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine (CID 46033925) is 2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine is Cc1cc(Oc2ccc([N+](=O)[O-])cc2)nc(SCc2ccccc2F)n1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine?
The InChIKey is JAXAOMHLECSTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c1-12-10-17(25-15-8-6-14(7-9-15)22(23)24)21-18(20-12)26-11-13-4-2-3-5-16(13)19/h2-10H,11H2,1H3.
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine?
2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine has a molecular weight of 371.39 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine is sourced from PubChem (CID 46033925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).