5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine

C22H21FN2S — CID 23226992

IUPAC5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine
SMILESCC1(C)Cc2ccccc2C1c1cncnc1SCc1cccc(F)c1
InChIInChI=1S/C22H21FN2S/c1-22(2)11-16-7-3-4-9-18(16)20(22)19-12-24-14-25-21(19)26-13-15-6-5-8-17(23)10-15/h3-10,12,14,20H,11,13H2,1-2H3
InChIKeyYNAYHWVZNAXSNU-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.62
Rot. Bonds4

About 5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine

5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine (PubChem CID 23226992) has the molecular formula C22H21FN2S and a molecular weight of 364.49 g/mol. Its IUPAC name is 5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine
PubChem CID23226992
Molecular FormulaC22H21FN2S
Molecular Weight364.49 g/mol
Exact Mass364.14
IUPAC Name5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine
SMILESCC1(C)Cc2ccccc2C1c1cncnc1SCc1cccc(F)c1
InChIInChI=1S/C22H21FN2S/c1-22(2)11-16-7-3-4-9-18(16)20(22)19-12-24-14-25-21(19)26-13-15-6-5-8-17(23)10-15/h3-10,12,14,20H,11,13H2,1-2H3
InChIKeyYNAYHWVZNAXSNU-UHFFFAOYSA-N
XLogP5.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine (CID 23226992) is 5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine is CC1(C)Cc2ccccc2C1c1cncnc1SCc1cccc(F)c1.
What is the InChIKey of 5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine?
The InChIKey is YNAYHWVZNAXSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2S/c1-22(2)11-16-7-3-4-9-18(16)20(22)19-12-24-14-25-21(19)26-13-15-6-5-8-17(23)10-15/h3-10,12,14,20H,11,13H2,1-2H3.
What are the key properties of 5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine?
5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine has a molecular weight of 364.49 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-1,3-dihydroinden-1-yl)-4-[(3-fluorophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 23226992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).