2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine

C21H19FN2S — CID 22744981

IUPAC2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1ccc2c(CSc3ccccc3C3=NCCCN3)cccc2c1
InChIInChI=1S/C21H19FN2S/c22-17-9-10-18-15(13-17)5-3-6-16(18)14-25-20-8-2-1-7-19(20)21-23-11-4-12-24-21/h1-3,5-10,13H,4,11-12,14H2,(H,23,24)
InChIKeyTYHWUSYRUAHMBB-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.01
Rot. Bonds4

About 2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine

2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 22744981) has the molecular formula C21H19FN2S and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID22744981
Molecular FormulaC21H19FN2S
Molecular Weight350.46 g/mol
Exact Mass350.13
IUPAC Name2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1ccc2c(CSc3ccccc3C3=NCCCN3)cccc2c1
InChIInChI=1S/C21H19FN2S/c22-17-9-10-18-15(13-17)5-3-6-16(18)14-25-20-8-2-1-7-19(20)21-23-11-4-12-24-21/h1-3,5-10,13H,4,11-12,14H2,(H,23,24)
InChIKeyTYHWUSYRUAHMBB-UHFFFAOYSA-N
XLogP5.01
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 22744981) is 2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is Fc1ccc2c(CSc3ccccc3C3=NCCCN3)cccc2c1.
What is the InChIKey of 2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is TYHWUSYRUAHMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2S/c22-17-9-10-18-15(13-17)5-3-6-16(18)14-25-20-8-2-1-7-19(20)21-23-11-4-12-24-21/h1-3,5-10,13H,4,11-12,14H2,(H,23,24).
What are the key properties of 2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 350.46 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 22744981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).