4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine

C19H17N3O3S — CID 46154781

IUPAC4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
SMILESCc1cc(Oc2ccccc2C)nc(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H17N3O3S/c1-13-5-3-4-6-17(13)25-18-11-14(2)20-19(21-18)26-12-15-7-9-16(10-8-15)22(23)24/h3-11H,12H2,1-2H3
InChIKeyUDPWAWQRWNQYCS-UHFFFAOYSA-N
MW367.43 g/mol
LogP5.09
Rot. Bonds6

About 4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine

4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine (PubChem CID 46154781) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
PubChem CID46154781
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
SMILESCc1cc(Oc2ccccc2C)nc(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H17N3O3S/c1-13-5-3-4-6-17(13)25-18-11-14(2)20-19(21-18)26-12-15-7-9-16(10-8-15)22(23)24/h3-11H,12H2,1-2H3
InChIKeyUDPWAWQRWNQYCS-UHFFFAOYSA-N
XLogP5.09
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.43
LogP ≤ 55.09
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 4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine (CID 46154781) is 4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine is Cc1cc(Oc2ccccc2C)nc(SCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
The InChIKey is UDPWAWQRWNQYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-13-5-3-4-6-17(13)25-18-11-14(2)20-19(21-18)26-12-15-7-9-16(10-8-15)22(23)24/h3-11H,12H2,1-2H3.
What are the key properties of 4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine?
4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine has a molecular weight of 367.43 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 46154781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).