4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine

C24H26F6N2S — CID 138464570

IUPAC4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine
SMILESCc1cc(C)cc(-c2ncnc3c(CC(C)(C)C(F)(F)F)c(CC(C)(C)C(F)(F)F)sc23)c1
InChIInChI=1S/C24H26F6N2S/c1-13-7-14(2)9-15(8-13)18-20-19(32-12-31-18)16(10-21(3,4)23(25,26)27)17(33-20)11-22(5,6)24(28,29)30/h7-9,12H,10-11H2,1-6H3
InChIKeyBRSLZLSDJKBOFP-UHFFFAOYSA-N
MW488.54 g/mol
LogP8.24
Rot. Bonds5

About 4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine

4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine (PubChem CID 138464570) has the molecular formula C24H26F6N2S and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine
PubChem CID138464570
Molecular FormulaC24H26F6N2S
Molecular Weight488.54 g/mol
Exact Mass488.17
IUPAC Name4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine
SMILESCc1cc(C)cc(-c2ncnc3c(CC(C)(C)C(F)(F)F)c(CC(C)(C)C(F)(F)F)sc23)c1
InChIInChI=1S/C24H26F6N2S/c1-13-7-14(2)9-15(8-13)18-20-19(32-12-31-18)16(10-21(3,4)23(25,26)27)17(33-20)11-22(5,6)24(28,29)30/h7-9,12H,10-11H2,1-6H3
InChIKeyBRSLZLSDJKBOFP-UHFFFAOYSA-N
XLogP8.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine (CID 138464570) is 4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine is Cc1cc(C)cc(-c2ncnc3c(CC(C)(C)C(F)(F)F)c(CC(C)(C)C(F)(F)F)sc23)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
The InChIKey is BRSLZLSDJKBOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2S/c1-13-7-14(2)9-15(8-13)18-20-19(32-12-31-18)16(10-21(3,4)23(25,26)27)17(33-20)11-22(5,6)24(28,29)30/h7-9,12H,10-11H2,1-6H3.
What are the key properties of 4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine has a molecular weight of 488.54 g/mol, XLogP of 8.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 138464570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).