2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine

C19H14F3N3O3S — CID 46033807

IUPAC2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
SMILESCc1cccc(CSc2nc(Oc3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H14F3N3O3S/c1-12-3-2-4-13(9-12)11-29-18-23-16(19(20,21)22)10-17(24-18)28-15-7-5-14(6-8-15)25(26)27/h2-10H,11H2,1H3
InChIKeyIXENQWLLWAUYNK-UHFFFAOYSA-N
MW421.40 g/mol
LogP5.80
Rot. Bonds6

About 2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine

2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine (PubChem CID 46033807) has the molecular formula C19H14F3N3O3S and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
PubChem CID46033807
Molecular FormulaC19H14F3N3O3S
Molecular Weight421.40 g/mol
Exact Mass421.07
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
SMILESCc1cccc(CSc2nc(Oc3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H14F3N3O3S/c1-12-3-2-4-13(9-12)11-29-18-23-16(19(20,21)22)10-17(24-18)28-15-7-5-14(6-8-15)25(26)27/h2-10H,11H2,1H3
InChIKeyIXENQWLLWAUYNK-UHFFFAOYSA-N
XLogP5.80
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.40
LogP ≤ 55.80
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-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine (CID 46033807) is 2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine is Cc1cccc(CSc2nc(Oc3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine?
The InChIKey is IXENQWLLWAUYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3S/c1-12-3-2-4-13(9-12)11-29-18-23-16(19(20,21)22)10-17(24-18)28-15-7-5-14(6-8-15)25(26)27/h2-10H,11H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine?
2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine has a molecular weight of 421.40 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 46033807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).