4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

C21H18N2OS — CID 3487676

IUPAC4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
SMILESCc1ccc(-c2csc3ncnc(Oc4cc(C)ccc4C)c23)cc1
InChIInChI=1S/C21H18N2OS/c1-13-5-8-16(9-6-13)17-11-25-21-19(17)20(22-12-23-21)24-18-10-14(2)4-7-15(18)3/h4-12H,1-3H3
InChIKeyQVPJZKPXKFFVAD-UHFFFAOYSA-N
MW346.46 g/mol
LogP6.08
Rot. Bonds3

About 4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine (PubChem CID 3487676) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
PubChem CID3487676
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
SMILESCc1ccc(-c2csc3ncnc(Oc4cc(C)ccc4C)c23)cc1
InChIInChI=1S/C21H18N2OS/c1-13-5-8-16(9-6-13)17-11-25-21-19(17)20(22-12-23-21)24-18-10-14(2)4-7-15(18)3/h4-12H,1-3H3
InChIKeyQVPJZKPXKFFVAD-UHFFFAOYSA-N
XLogP6.08
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine (CID 3487676) is 4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine is Cc1ccc(-c2csc3ncnc(Oc4cc(C)ccc4C)c23)cc1.
What is the InChIKey of 4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The InChIKey is QVPJZKPXKFFVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-13-5-8-16(9-6-13)17-11-25-21-19(17)20(22-12-23-21)24-18-10-14(2)4-7-15(18)3/h4-12H,1-3H3.
What are the key properties of 4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine has a molecular weight of 346.46 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 3487676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).