2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine

C21H21FN2S — CID 20628451

IUPAC2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine
SMILESFC1=C(CSc2cccc3ccccc23)C(C2=NCCCN2)=CCC1
InChIInChI=1S/C21H21FN2S/c22-19-10-4-9-17(21-23-12-5-13-24-21)18(19)14-25-20-11-3-7-15-6-1-2-8-16(15)20/h1-3,6-9,11H,4-5,10,12-14H2,(H,23,24)
InChIKeyLYKXSKLSVJTGHC-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.27
Rot. Bonds4

About 2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine

2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 20628451) has the molecular formula C21H21FN2S and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine
PubChem CID20628451
Molecular FormulaC21H21FN2S
Molecular Weight352.48 g/mol
Exact Mass352.14
IUPAC Name2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine
SMILESFC1=C(CSc2cccc3ccccc23)C(C2=NCCCN2)=CCC1
InChIInChI=1S/C21H21FN2S/c22-19-10-4-9-17(21-23-12-5-13-24-21)18(19)14-25-20-11-3-7-15-6-1-2-8-16(15)20/h1-3,6-9,11H,4-5,10,12-14H2,(H,23,24)
InChIKeyLYKXSKLSVJTGHC-UHFFFAOYSA-N
XLogP5.27
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine (CID 20628451) is 2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine is FC1=C(CSc2cccc3ccccc23)C(C2=NCCCN2)=CCC1.
What is the InChIKey of 2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is LYKXSKLSVJTGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2S/c22-19-10-4-9-17(21-23-12-5-13-24-21)18(19)14-25-20-11-3-7-15-6-1-2-8-16(15)20/h1-3,6-9,11H,4-5,10,12-14H2,(H,23,24).
What are the key properties of 2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine?
2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 352.48 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-6-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 20628451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).