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

C23H20N4OS — CID 18470354

IUPAC1-benzyl-2-benzylsulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccccc2)n(Cc2ccccc2)cc1Cc1cncnc1
InChIInChI=1S/C23H20N4OS/c28-22-21(11-20-12-24-17-25-13-20)15-27(14-18-7-3-1-4-8-18)23(26-22)29-16-19-9-5-2-6-10-19/h1-10,12-13,15,17H,11,14,16H2
InChIKeyRYYRHKLOJIUBFS-UHFFFAOYSA-N
MW400.51 g/mol
LogP3.96
Rot. Bonds7

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

1-benzyl-2-benzylsulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470354) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 1-benzyl-2-benzylsulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-benzylsulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
PubChem CID18470354
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name1-benzyl-2-benzylsulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccccc2)n(Cc2ccccc2)cc1Cc1cncnc1
InChIInChI=1S/C23H20N4OS/c28-22-21(11-20-12-24-17-25-13-20)15-27(14-18-7-3-1-4-8-18)23(26-22)29-16-19-9-5-2-6-10-19/h1-10,12-13,15,17H,11,14,16H2
InChIKeyRYYRHKLOJIUBFS-UHFFFAOYSA-N
XLogP3.96
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-benzylsulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-benzylsulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470354) is 1-benzyl-2-benzylsulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-benzylsulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-benzylsulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is O=c1nc(SCc2ccccc2)n(Cc2ccccc2)cc1Cc1cncnc1.
What is the InChIKey of 1-benzyl-2-benzylsulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The InChIKey is RYYRHKLOJIUBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c28-22-21(11-20-12-24-17-25-13-20)15-27(14-18-7-3-1-4-8-18)23(26-22)29-16-19-9-5-2-6-10-19/h1-10,12-13,15,17H,11,14,16H2.
What are the key properties of 1-benzyl-2-benzylsulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
1-benzyl-2-benzylsulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 400.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-benzylsulfanyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).