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

C24H22N4OS — CID 18470253

IUPAC2-benzylsulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccccc2)n(CCc2ccccc2)cc1Cc1cncnc1
InChIInChI=1S/C24H22N4OS/c29-23-22(13-21-14-25-18-26-15-21)16-28(12-11-19-7-3-1-4-8-19)24(27-23)30-17-20-9-5-2-6-10-20/h1-10,14-16,18H,11-13,17H2
InChIKeyOCCFEMPCRBDQAJ-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.16
Rot. Bonds8

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

2-benzylsulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470253) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
PubChem CID18470253
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name2-benzylsulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccccc2)n(CCc2ccccc2)cc1Cc1cncnc1
InChIInChI=1S/C24H22N4OS/c29-23-22(13-21-14-25-18-26-15-21)16-28(12-11-19-7-3-1-4-8-19)24(27-23)30-17-20-9-5-2-6-10-20/h1-10,14-16,18H,11-13,17H2
InChIKeyOCCFEMPCRBDQAJ-UHFFFAOYSA-N
XLogP4.16
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470253) is 2-benzylsulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is O=c1nc(SCc2ccccc2)n(CCc2ccccc2)cc1Cc1cncnc1.
What is the InChIKey of 2-benzylsulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The InChIKey is OCCFEMPCRBDQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c29-23-22(13-21-14-25-18-26-15-21)16-28(12-11-19-7-3-1-4-8-19)24(27-23)30-17-20-9-5-2-6-10-20/h1-10,14-16,18H,11-13,17H2.
What are the key properties of 2-benzylsulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
2-benzylsulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 414.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).