2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine

C23H25N3O3S — CID 46033524

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine
SMILESCCc1cc(Oc2ccc([N+](=O)[O-])cc2)nc(SCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C23H25N3O3S/c1-5-18-14-21(29-20-12-10-19(11-13-20)26(27)28)25-22(24-18)30-15-16-6-8-17(9-7-16)23(2,3)4/h6-14H,5,15H2,1-4H3
InChIKeyKBLCRCPOJVYKGL-UHFFFAOYSA-N
MW423.54 g/mol
LogP6.33
Rot. Bonds7

About 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine

2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine (PubChem CID 46033524) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine
PubChem CID46033524
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine
SMILESCCc1cc(Oc2ccc([N+](=O)[O-])cc2)nc(SCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C23H25N3O3S/c1-5-18-14-21(29-20-12-10-19(11-13-20)26(27)28)25-22(24-18)30-15-16-6-8-17(9-7-16)23(2,3)4/h6-14H,5,15H2,1-4H3
InChIKeyKBLCRCPOJVYKGL-UHFFFAOYSA-N
XLogP6.33
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 56.33
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-methylphenoxy)pyrimidine
CID 46033519
4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033628
4-(4-fluorophenoxy)-2-[(4-nitrophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42846022
2-[(4-nitrophenyl)methylsulfanyl]-4-phenoxy-6-propan-2-ylpyrimidine
CID 42846020
2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine
CID 46033520
4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033452
4-methyl-6-(3-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 46154780
4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
CID 42846045
2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033807
4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
CID 46033447
4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 46154781
2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine
CID 46033420

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine (CID 46033524) is 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine is CCc1cc(Oc2ccc([N+](=O)[O-])cc2)nc(SCc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine?
The InChIKey is KBLCRCPOJVYKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-5-18-14-21(29-20-12-10-19(11-13-20)26(27)28)25-22(24-18)30-15-16-6-8-17(9-7-16)23(2,3)4/h6-14H,5,15H2,1-4H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine?
2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine has a molecular weight of 423.54 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine is sourced from PubChem (CID 46033524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).