4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine

C22H22N2O2S — CID 16749544

IUPAC4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine
SMILESCC(C)(C)c1ccc(-c2cc(Sc3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C22H22N2O2S/c1-22(2,3)16-6-4-15(5-7-16)18-13-21(24-14-23-18)27-17-8-9-19-20(12-17)26-11-10-25-19/h4-9,12-14H,10-11H2,1-3H3
InChIKeyFUTSXZNRPJHBQH-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.36
Rot. Bonds3

About 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine

4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine (PubChem CID 16749544) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine
PubChem CID16749544
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine
SMILESCC(C)(C)c1ccc(-c2cc(Sc3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C22H22N2O2S/c1-22(2,3)16-6-4-15(5-7-16)18-13-21(24-14-23-18)27-17-8-9-19-20(12-17)26-11-10-25-19/h4-9,12-14H,10-11H2,1-3H3
InChIKeyFUTSXZNRPJHBQH-UHFFFAOYSA-N
XLogP5.36
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine?
The IUPAC name of 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine (CID 16749544) is 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine.
What is the SMILES notation for 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine?
The canonical SMILES for 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine is CC(C)(C)c1ccc(-c2cc(Sc3ccc4c(c3)OCCO4)ncn2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine?
The InChIKey is FUTSXZNRPJHBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-22(2,3)16-6-4-15(5-7-16)18-13-21(24-14-23-18)27-17-8-9-19-20(12-17)26-11-10-25-19/h4-9,12-14H,10-11H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine?
4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine has a molecular weight of 378.50 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine is sourced from PubChem (CID 16749544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).