2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine

C21H21FN2S — CID 69237464

IUPAC2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine
SMILESFC1(CSc2cccc3ccccc23)C=CC=C(C2=NCCCN2)C1
InChIInChI=1S/C21H21FN2S/c22-21(11-4-8-17(14-21)20-23-12-5-13-24-20)15-25-19-10-3-7-16-6-1-2-9-18(16)19/h1-4,6-11H,5,12-15H2,(H,23,24)
InChIKeyUODMFZPDELYJSW-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.92
Rot. Bonds4

About 2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine

2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 69237464) has the molecular formula C21H21FN2S and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine
PubChem CID69237464
Molecular FormulaC21H21FN2S
Molecular Weight352.48 g/mol
Exact Mass352.14
IUPAC Name2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine
SMILESFC1(CSc2cccc3ccccc23)C=CC=C(C2=NCCCN2)C1
InChIInChI=1S/C21H21FN2S/c22-21(11-4-8-17(14-21)20-23-12-5-13-24-20)15-25-19-10-3-7-16-6-1-2-9-18(16)19/h1-4,6-11H,5,12-15H2,(H,23,24)
InChIKeyUODMFZPDELYJSW-UHFFFAOYSA-N
XLogP4.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine (CID 69237464) is 2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine is FC1(CSc2cccc3ccccc23)C=CC=C(C2=NCCCN2)C1.
What is the InChIKey of 2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is UODMFZPDELYJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2S/c22-21(11-4-8-17(14-21)20-23-12-5-13-24-20)15-25-19-10-3-7-16-6-1-2-9-18(16)19/h1-4,6-11H,5,12-15H2,(H,23,24).
What are the key properties of 2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine?
2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 352.48 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-5-(naphthalen-1-ylsulfanylmethyl)cyclohexa-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 69237464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).