2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

C21H18N4O2S — CID 18470306

IUPAC2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccccc2)n(Cc2ccco2)cc1Cc1cncnc1
InChIInChI=1S/C21H18N4O2S/c26-20-18(9-17-10-22-15-23-11-17)12-25(13-19-7-4-8-27-19)21(24-20)28-14-16-5-2-1-3-6-16/h1-8,10-12,15H,9,13-14H2
InChIKeyYFHQXRYXFCXXQB-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.56
Rot. Bonds7

About 2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470306) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
PubChem CID18470306
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccccc2)n(Cc2ccco2)cc1Cc1cncnc1
InChIInChI=1S/C21H18N4O2S/c26-20-18(9-17-10-22-15-23-11-17)12-25(13-19-7-4-8-27-19)21(24-20)28-14-16-5-2-1-3-6-16/h1-8,10-12,15H,9,13-14H2
InChIKeyYFHQXRYXFCXXQB-UHFFFAOYSA-N
XLogP3.56
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470306) is 2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is O=c1nc(SCc2ccccc2)n(Cc2ccco2)cc1Cc1cncnc1.
What is the InChIKey of 2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The InChIKey is YFHQXRYXFCXXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-20-18(9-17-10-22-15-23-11-17)12-25(13-19-7-4-8-27-19)21(24-20)28-14-16-5-2-1-3-6-16/h1-8,10-12,15H,9,13-14H2.
What are the key properties of 2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 390.47 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).