4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine

C20H18FN3O3S — CID 42846022

IUPAC4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(Oc2ccc(F)cc2)nc(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H18FN3O3S/c1-13(2)18-11-19(27-17-9-5-15(21)6-10-17)23-20(22-18)28-12-14-3-7-16(8-4-14)24(25)26/h3-11,13H,12H2,1-2H3
InChIKeyVOXNAUXXDYIIEN-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.73
Rot. Bonds7

About 4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine

4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine (PubChem CID 42846022) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
PubChem CID42846022
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
SMILESCC(C)c1cc(Oc2ccc(F)cc2)nc(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H18FN3O3S/c1-13(2)18-11-19(27-17-9-5-15(21)6-10-17)23-20(22-18)28-12-14-3-7-16(8-4-14)24(25)26/h3-11,13H,12H2,1-2H3
InChIKeyVOXNAUXXDYIIEN-UHFFFAOYSA-N
XLogP5.73
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.73
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'}

Analyze 4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine
CID 42846020
4-(4-chlorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033183
2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine
CID 46033524
2-[(2,4-difluorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033326
4-methyl-6-(3-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 46154780
2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-6-(4-nitrophenoxy)pyrimidine
CID 46033925
2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine
CID 46033216
4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 46154781
4-(3,4-dimethylphenoxy)-6-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 42845971
4-(1,3-benzodioxol-5-yloxy)-2-[(2,4-difluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033317
2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033807
4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42845997

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
The IUPAC name of 4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine (CID 42846022) is 4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine is CC(C)c1cc(Oc2ccc(F)cc2)nc(SCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
The InChIKey is VOXNAUXXDYIIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-13(2)18-11-19(27-17-9-5-15(21)6-10-17)23-20(22-18)28-12-14-3-7-16(8-4-14)24(25)26/h3-11,13H,12H2,1-2H3.
What are the key properties of 4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine?
4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine has a molecular weight of 399.45 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine is sourced from PubChem (CID 42846022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).