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

C22H25F3N2S — CID 122685017

IUPAC4-(3,5-dimethylphenyl)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine
SMILESCc1cc(C)cc(-c2ncnc3c(C(C)C)c(CC(C)(C)C(F)(F)F)sc23)c1
InChIInChI=1S/C22H25F3N2S/c1-12(2)17-16(10-21(5,6)22(23,24)25)28-20-18(26-11-27-19(17)20)15-8-13(3)7-14(4)9-15/h7-9,11-12H,10H2,1-6H3
InChIKeyLAVWKIBFDJJSTA-UHFFFAOYSA-N
MW406.52 g/mol
LogP7.23
Rot. Bonds4

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

4-(3,5-dimethylphenyl)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine (PubChem CID 122685017) has the molecular formula C22H25F3N2S and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine
PubChem CID122685017
Molecular FormulaC22H25F3N2S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name4-(3,5-dimethylphenyl)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine
SMILESCc1cc(C)cc(-c2ncnc3c(C(C)C)c(CC(C)(C)C(F)(F)F)sc23)c1
InChIInChI=1S/C22H25F3N2S/c1-12(2)17-16(10-21(5,6)22(23,24)25)28-20-18(26-11-27-19(17)20)15-8-13(3)7-14(4)9-15/h7-9,11-12H,10H2,1-6H3
InChIKeyLAVWKIBFDJJSTA-UHFFFAOYSA-N
XLogP7.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 57.23
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)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 4-(3,5-dimethylphenyl)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine (CID 122685017) is 4-(3,5-dimethylphenyl)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylphenyl)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine is Cc1cc(C)cc(-c2ncnc3c(C(C)C)c(CC(C)(C)C(F)(F)F)sc23)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
The InChIKey is LAVWKIBFDJJSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2S/c1-12(2)17-16(10-21(5,6)22(23,24)25)28-20-18(26-11-27-19(17)20)15-8-13(3)7-14(4)9-15/h7-9,11-12H,10H2,1-6H3.
What are the key properties of 4-(3,5-dimethylphenyl)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
4-(3,5-dimethylphenyl)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine has a molecular weight of 406.52 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 122685017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).