[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate

C21H20N2O5S — CID 7217891

IUPAC[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIInChI=1S/C21H20N2O5S/c1-2-3-11-26-16-7-5-15(6-8-16)20(25)28-19-13-27-17(12-18(19)24)14-29-21-22-9-4-10-23-21/h4-10,12-13H,2-3,11,14H2,1H3
InChIKeyBUGHHCRBEJONTG-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.12
Rot. Bonds9

About [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate

[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate (PubChem CID 7217891) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate
PubChem CID7217891
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIInChI=1S/C21H20N2O5S/c1-2-3-11-26-16-7-5-15(6-8-16)20(25)28-19-13-27-17(12-18(19)24)14-29-21-22-9-4-10-23-21/h4-10,12-13H,2-3,11,14H2,1H3
InChIKeyBUGHHCRBEJONTG-UHFFFAOYSA-N
XLogP4.12
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate?
The IUPAC name of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate (CID 7217891) is [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate.
What is the SMILES notation for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate?
The canonical SMILES for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1.
What is the InChIKey of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate?
The InChIKey is BUGHHCRBEJONTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-2-3-11-26-16-7-5-15(6-8-16)20(25)28-19-13-27-17(12-18(19)24)14-29-21-22-9-4-10-23-21/h4-10,12-13H,2-3,11,14H2,1H3.
What are the key properties of [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate?
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate has a molecular weight of 412.47 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-butoxybenzoate is sourced from PubChem (CID 7217891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).