4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine

C24H23F3N2S — CID 153484565

IUPAC4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine
SMILESCc1c(CCC(F)(F)F)sc2c(-c3cc(C(C)(C)C)c4ccccc4c3)ncnc12
InChIInChI=1S/C24H23F3N2S/c1-14-19(9-10-24(25,26)27)30-22-20(14)28-13-29-21(22)16-11-15-7-5-6-8-17(15)18(12-16)23(2,3)4/h5-8,11-13H,9-10H2,1-4H3
InChIKeyFZNMHJXPHKRFRS-UHFFFAOYSA-N
MW428.52 g/mol
LogP7.61
Rot. Bonds3

About 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine

4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine (PubChem CID 153484565) has the molecular formula C24H23F3N2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine
PubChem CID153484565
Molecular FormulaC24H23F3N2S
Molecular Weight428.52 g/mol
Exact Mass428.15
IUPAC Name4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine
SMILESCc1c(CCC(F)(F)F)sc2c(-c3cc(C(C)(C)C)c4ccccc4c3)ncnc12
InChIInChI=1S/C24H23F3N2S/c1-14-19(9-10-24(25,26)27)30-22-20(14)28-13-29-21(22)16-11-15-7-5-6-8-17(15)18(12-16)23(2,3)4/h5-8,11-13H,9-10H2,1-4H3
InChIKeyFZNMHJXPHKRFRS-UHFFFAOYSA-N
XLogP7.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine (CID 153484565) is 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine is Cc1c(CCC(F)(F)F)sc2c(-c3cc(C(C)(C)C)c4ccccc4c3)ncnc12.
What is the InChIKey of 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine?
The InChIKey is FZNMHJXPHKRFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2S/c1-14-19(9-10-24(25,26)27)30-22-20(14)28-13-29-21(22)16-11-15-7-5-6-8-17(15)18(12-16)23(2,3)4/h5-8,11-13H,9-10H2,1-4H3.
What are the key properties of 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine?
4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine has a molecular weight of 428.52 g/mol, XLogP of 7.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 153484565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).