2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

C21H17FN4O2S — CID 18470375

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccccc2F)n(Cc2ccco2)cc1Cc1cncnc1
InChIInChI=1S/C21H17FN4O2S/c22-19-6-2-1-4-16(19)13-29-21-25-20(27)17(8-15-9-23-14-24-10-15)11-26(21)12-18-5-3-7-28-18/h1-7,9-11,14H,8,12-13H2
InChIKeyPJWDYMOCZOFLCQ-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.70
Rot. Bonds7

About 2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470375) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
PubChem CID18470375
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccccc2F)n(Cc2ccco2)cc1Cc1cncnc1
InChIInChI=1S/C21H17FN4O2S/c22-19-6-2-1-4-16(19)13-29-21-25-20(27)17(8-15-9-23-14-24-10-15)11-26(21)12-18-5-3-7-28-18/h1-7,9-11,14H,8,12-13H2
InChIKeyPJWDYMOCZOFLCQ-UHFFFAOYSA-N
XLogP3.70
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470375) is 2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is O=c1nc(SCc2ccccc2F)n(Cc2ccco2)cc1Cc1cncnc1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The InChIKey is PJWDYMOCZOFLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c22-19-6-2-1-4-16(19)13-29-21-25-20(27)17(8-15-9-23-14-24-10-15)11-26(21)12-18-5-3-7-28-18/h1-7,9-11,14H,8,12-13H2.
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 408.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).