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

C21H19FN2S — CID 22744756

IUPAC2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1ccc(CSc2ccccc2C2=NCCCN2)c2ccccc12
InChIInChI=1S/C21H19FN2S/c22-19-11-10-15(16-6-1-2-7-17(16)19)14-25-20-9-4-3-8-18(20)21-23-12-5-13-24-21/h1-4,6-11H,5,12-14H2,(H,23,24)
InChIKeyUCSQAGSFLMLCNJ-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.01
Rot. Bonds4

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

2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 22744756) has the molecular formula C21H19FN2S and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID22744756
Molecular FormulaC21H19FN2S
Molecular Weight350.46 g/mol
Exact Mass350.13
IUPAC Name2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1ccc(CSc2ccccc2C2=NCCCN2)c2ccccc12
InChIInChI=1S/C21H19FN2S/c22-19-11-10-15(16-6-1-2-7-17(16)19)14-25-20-9-4-3-8-18(20)21-23-12-5-13-24-21/h1-4,6-11H,5,12-14H2,(H,23,24)
InChIKeyUCSQAGSFLMLCNJ-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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Related Compounds

2-[2-(2,6-Difluoro-benzylsulfanyl)-phenyl]-1,4,5,6-tetrahydro-pyrimidine
CID 2804382
2-[3-Fluoro-2-(naphthalen-1-ylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 9841343
2-[3-Fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 9928373
2-[2-[2-(1-benzothiophen-7-yl)ethyl]-3-fluorophenyl]-4,5-dihydro-1H-imidazole
CID 11623995
2-[5-Fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine
CID 20628451
2-[3-Fluoro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744699
2-[2-[[2,4-Bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744757
2-[3-Fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-5,5-dimethyl-1,4-dihydroimidazole
CID 22744820
2-[2-[[4-(Trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744821
2-[2-[[3,5-Bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744838
2-[2-(2-Naphthalen-1-ylethyl)-3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744964
2-[2-[(6-Fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744981

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 22744756) is 2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is Fc1ccc(CSc2ccccc2C2=NCCCN2)c2ccccc12.
What is the InChIKey of 2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is UCSQAGSFLMLCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2S/c22-19-11-10-15(16-6-1-2-7-17(16)19)14-25-20-9-4-3-8-18(20)21-23-12-5-13-24-21/h1-4,6-11H,5,12-14H2,(H,23,24).
What are the key properties of 2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[(4-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-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 22744756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).