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

C24H29F3N2S — CID 160746379

IUPAC4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-(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)sc23)c1
InChIInChI=1S/C24H29F3N2S/c1-14-8-15(2)10-16(9-14)19-21-20(29-13-28-19)17(11-23(6,7)24(25,26)27)18(30-21)12-22(3,4)5/h8-10,13H,11-12H2,1-7H3
InChIKeyDOCUINZCQZLWMB-UHFFFAOYSA-N
MW434.57 g/mol
LogP7.69
Rot. Bonds4

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

4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine (PubChem CID 160746379) has the molecular formula C24H29F3N2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine
PubChem CID160746379
Molecular FormulaC24H29F3N2S
Molecular Weight434.57 g/mol
Exact Mass434.20
IUPAC Name4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-(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)sc23)c1
InChIInChI=1S/C24H29F3N2S/c1-14-8-15(2)10-16(9-14)19-21-20(29-13-28-19)17(11-23(6,7)24(25,26)27)18(30-21)12-22(3,4)5/h8-10,13H,11-12H2,1-7H3
InChIKeyDOCUINZCQZLWMB-UHFFFAOYSA-N
XLogP7.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline
CID 164733688
7-cyclopentyl-4-(4-fluoro-3,5-dimethylphenyl)quinazoline;4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-propan-2-ylthieno[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-(2,2-dimethylpropyl)quinazoline;7-(2,2-dimethylpropyl)-4-(4-fluoro-3,5-dimethylphenyl)quinazoline
CID 161389821
7-(3,5-dimethylphenyl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 169301174
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,8-pentamethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170678824
4-(3,5-dimethylphenyl)-7-propan-2-ylthieno[3,2-d]pyrimidine
CID 122685015
1-methyl-3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)benzene
CID 176585607
3,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-b]thiophene
CID 155308148
6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 176865351
4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 164703138
9-(3,5-dimethylphenyl)-4-(2,2-dimethylpropyl)-12-methyl-3,7-dithia-5,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene
CID 164777277
15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 164783128
7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177286120

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine (CID 160746379) is 4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-(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)sc23)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
The InChIKey is DOCUINZCQZLWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2S/c1-14-8-15(2)10-16(9-14)19-21-20(29-13-28-19)17(11-23(6,7)24(25,26)27)18(30-21)12-22(3,4)5/h8-10,13H,11-12H2,1-7H3.
What are the key properties of 4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine?
4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine has a molecular weight of 434.57 g/mol, XLogP of 7.69, 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)-6-(2,2-dimethylpropyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 160746379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).