ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate

C20H26N2O4S — CID 135541931

IUPACethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate
SMILESCCOC(=O)CCCCCSc1nc(C(OC)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C20H26N2O4S/c1-3-26-18(24)12-8-5-9-13-27-20-21-16(14-17(23)22-20)19(25-2)15-10-6-4-7-11-15/h4,6-7,10-11,14,19H,3,5,8-9,12-13H2,1-2H3,(H,21,22,23)
InChIKeyKWMOSQOGTRSKRK-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.72
Rot. Bonds11

About ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate

ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate (PubChem CID 135541931) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate
PubChem CID135541931
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Nameethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate
SMILESCCOC(=O)CCCCCSc1nc(C(OC)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C20H26N2O4S/c1-3-26-18(24)12-8-5-9-13-27-20-21-16(14-17(23)22-20)19(25-2)15-10-6-4-7-11-15/h4,6-7,10-11,14,19H,3,5,8-9,12-13H2,1-2H3,(H,21,22,23)
InChIKeyKWMOSQOGTRSKRK-UHFFFAOYSA-N
XLogP3.72
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate?
The IUPAC name of ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate (CID 135541931) is ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate.
What is the SMILES notation for ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate?
The canonical SMILES for ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate is CCOC(=O)CCCCCSc1nc(C(OC)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate?
The InChIKey is KWMOSQOGTRSKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-3-26-18(24)12-8-5-9-13-27-20-21-16(14-17(23)22-20)19(25-2)15-10-6-4-7-11-15/h4,6-7,10-11,14,19H,3,5,8-9,12-13H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate?
ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate has a molecular weight of 390.51 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-[methoxy(phenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]hexanoate is sourced from PubChem (CID 135541931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).