5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one

C23H28N2O2S — CID 18470475

IUPAC5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCc2ccccc2)ncc1Cc1ccoc1
InChIInChI=1S/C23H28N2O2S/c26-22-21(16-20-13-14-27-18-20)17-24-23(25-22)28-15-9-4-2-1-3-6-10-19-11-7-5-8-12-19/h5,7-8,11-14,17-18H,1-4,6,9-10,15-16H2,(H,24,25,26)
InChIKeyWGFGKOUCZHBLSJ-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.63
Rot. Bonds12

About 5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one

5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 18470475) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
PubChem CID18470475
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCc2ccccc2)ncc1Cc1ccoc1
InChIInChI=1S/C23H28N2O2S/c26-22-21(16-20-13-14-27-18-20)17-24-23(25-22)28-15-9-4-2-1-3-6-10-19-11-7-5-8-12-19/h5,7-8,11-14,17-18H,1-4,6,9-10,15-16H2,(H,24,25,26)
InChIKeyWGFGKOUCZHBLSJ-UHFFFAOYSA-N
XLogP5.63
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (CID 18470475) is 5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is O=c1[nH]c(SCCCCCCCCc2ccccc2)ncc1Cc1ccoc1.
What is the InChIKey of 5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is WGFGKOUCZHBLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c26-22-21(16-20-13-14-27-18-20)17-24-23(25-22)28-15-9-4-2-1-3-6-10-19-11-7-5-8-12-19/h5,7-8,11-14,17-18H,1-4,6,9-10,15-16H2,(H,24,25,26).
What are the key properties of 5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 396.56 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).