5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one

C21H35FN2OS — CID 72708344

IUPAC5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCCCCC/C=C/CCCCCCCc1[nH]c(=S)[nH]c(=O)c1F
InChIInChI=1S/C21H35FN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)20(25)24-21(26)23-18/h9-10H,2-8,11-17H2,1H3,(H2,23,24,25,26)/b10-9+
InChIKeyCQTOMVPPHUEZOO-MDZDMXLPSA-N
MW382.59 g/mol
LogP6.76
Rot. Bonds15

About 5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 72708344) has the molecular formula C21H35FN2OS and a molecular weight of 382.59 g/mol. Its IUPAC name is 5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID72708344
Molecular FormulaC21H35FN2OS
Molecular Weight382.59 g/mol
Exact Mass382.25
IUPAC Name5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCCCCC/C=C/CCCCCCCc1[nH]c(=S)[nH]c(=O)c1F
InChIInChI=1S/C21H35FN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)20(25)24-21(26)23-18/h9-10H,2-8,11-17H2,1H3,(H2,23,24,25,26)/b10-9+
InChIKeyCQTOMVPPHUEZOO-MDZDMXLPSA-N
XLogP6.76
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 72708344) is 5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one is CCCCCCCC/C=C/CCCCCCCc1[nH]c(=S)[nH]c(=O)c1F.
What is the InChIKey of 5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is CQTOMVPPHUEZOO-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H35FN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)20(25)24-21(26)23-18/h9-10H,2-8,11-17H2,1H3,(H2,23,24,25,26)/b10-9+.
What are the key properties of 5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 382.59 g/mol, XLogP of 6.76, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[(E)-heptadec-8-enyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 72708344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).