5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one

C18H24N4O2S — CID 3294563

IUPAC5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCN(CC)CC/N=C/c1c(O)n(-c2ccc(C)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C18H24N4O2S/c1-4-21(5-2)11-10-19-12-15-16(23)20-18(25)22(17(15)24)14-8-6-13(3)7-9-14/h6-9,12,24H,4-5,10-11H2,1-3H3,(H,20,23,25)/b19-12+
InChIKeyQMRCNAAEMMNFFR-XDHOZWIPSA-N
MW360.48 g/mol
LogP2.67
Rot. Bonds7

About 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one

5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3294563) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3294563
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCN(CC)CC/N=C/c1c(O)n(-c2ccc(C)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C18H24N4O2S/c1-4-21(5-2)11-10-19-12-15-16(23)20-18(25)22(17(15)24)14-8-6-13(3)7-9-14/h6-9,12,24H,4-5,10-11H2,1-3H3,(H,20,23,25)/b19-12+
InChIKeyQMRCNAAEMMNFFR-XDHOZWIPSA-N
XLogP2.67
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 3294563) is 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one is CCN(CC)CC/N=C/c1c(O)n(-c2ccc(C)cc2)c(=S)[nH]c1=O.
What is the InChIKey of 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is QMRCNAAEMMNFFR-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-4-21(5-2)11-10-19-12-15-16(23)20-18(25)22(17(15)24)14-8-6-13(3)7-9-14/h6-9,12,24H,4-5,10-11H2,1-3H3,(H,20,23,25)/b19-12+.
What are the key properties of 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 360.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(diethylamino)ethyliminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3294563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).