5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one

C24H29N3O2S — CID 18470371

IUPAC5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cc[nH]1
InChIInChI=1S/C24H29N3O2S/c28-22-17-20(13-14-25-22)16-21-18-26-24(27-23(21)29)30-15-9-4-2-1-3-6-10-19-11-7-5-8-12-19/h5,7-8,11-14,17-18H,1-4,6,9-10,15-16H2,(H,25,28)(H,26,27,29)
InChIKeyNNSFUUVCFFWYKP-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.72
Rot. Bonds12

About 5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one

5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 18470371) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
PubChem CID18470371
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cc[nH]1
InChIInChI=1S/C24H29N3O2S/c28-22-17-20(13-14-25-22)16-21-18-26-24(27-23(21)29)30-15-9-4-2-1-3-6-10-19-11-7-5-8-12-19/h5,7-8,11-14,17-18H,1-4,6,9-10,15-16H2,(H,25,28)(H,26,27,29)
InChIKeyNNSFUUVCFFWYKP-UHFFFAOYSA-N
XLogP4.72
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
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-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (CID 18470371) is 5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is O=c1cc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cc[nH]1.
What is the InChIKey of 5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is NNSFUUVCFFWYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c28-22-17-20(13-14-25-22)16-21-18-26-24(27-23(21)29)30-15-9-4-2-1-3-6-10-19-11-7-5-8-12-19/h5,7-8,11-14,17-18H,1-4,6,9-10,15-16H2,(H,25,28)(H,26,27,29).
What are the key properties of 5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 423.58 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-oxo-1H-pyridin-4-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).