4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine

C19H17N3O3S — CID 46033628

IUPAC4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine
SMILESCCc1cc(Oc2ccccc2)nc(SCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H17N3O3S/c1-2-15-12-18(25-17-9-4-3-5-10-17)21-19(20-15)26-13-14-7-6-8-16(11-14)22(23)24/h3-12H,2,13H2,1H3
InChIKeyZMFCEBXSLQLDIJ-UHFFFAOYSA-N
MW367.43 g/mol
LogP5.03
Rot. Bonds7

About 4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine

4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine (PubChem CID 46033628) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine.

Molecular Properties

Compound Name4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine
PubChem CID46033628
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine
SMILESCCc1cc(Oc2ccccc2)nc(SCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H17N3O3S/c1-2-15-12-18(25-17-9-4-3-5-10-17)21-19(20-15)26-13-14-7-6-8-16(11-14)22(23)24/h3-12H,2,13H2,1H3
InChIKeyZMFCEBXSLQLDIJ-UHFFFAOYSA-N
XLogP5.03
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.43
LogP ≤ 55.03
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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Related Compounds

2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine
CID 46033524
4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033452
2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine
CID 42846020
2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine
CID 46033420
4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine
CID 46033610
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
CID 46033500
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine
CID 46033499
4-methyl-6-(3-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 46154780
4-(2,4-dimethylphenoxy)-6-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine
CID 46033611
2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033807
4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033636
2-benzylsulfanyl-4-phenoxy-6-phenylpyrimidine
CID 42845948

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine?
The IUPAC name of 4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine (CID 46033628) is 4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine.
What is the SMILES notation for 4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine?
The canonical SMILES for 4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine is CCc1cc(Oc2ccccc2)nc(SCc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine?
The InChIKey is ZMFCEBXSLQLDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-2-15-12-18(25-17-9-4-3-5-10-17)21-19(20-15)26-13-14-7-6-8-16(11-14)22(23)24/h3-12H,2,13H2,1H3.
What are the key properties of 4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine?
4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine has a molecular weight of 367.43 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine is sourced from PubChem (CID 46033628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).