5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

C16H20N4O3S — CID 3996087

IUPAC5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCCN(CCO)c1ccc(/N=C/c2c(O)n(C)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C16H20N4O3S/c1-3-20(8-9-21)12-6-4-11(5-7-12)17-10-13-14(22)18-16(24)19(2)15(13)23/h4-7,10,21,23H,3,8-9H2,1-2H3,(H,18,22,24)/b17-10+
InChIKeyKLANVKGQUYOOCP-LICLKQGHSA-N
MW348.43 g/mol
LogP1.72
Rot. Bonds6

About 5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 3996087) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID3996087
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCCN(CCO)c1ccc(/N=C/c2c(O)n(C)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C16H20N4O3S/c1-3-20(8-9-21)12-6-4-11(5-7-12)17-10-13-14(22)18-16(24)19(2)15(13)23/h4-7,10,21,23H,3,8-9H2,1-2H3,(H,18,22,24)/b17-10+
InChIKeyKLANVKGQUYOOCP-LICLKQGHSA-N
XLogP1.72
TPSA93.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 3996087) is 5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is CCN(CCO)c1ccc(/N=C/c2c(O)n(C)c(=S)[nH]c2=O)cc1.
What is the InChIKey of 5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KLANVKGQUYOOCP-LICLKQGHSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-3-20(8-9-21)12-6-4-11(5-7-12)17-10-13-14(22)18-16(24)19(2)15(13)23/h4-7,10,21,23H,3,8-9H2,1-2H3,(H,18,22,24)/b17-10+.
What are the key properties of 5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 348.43 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3996087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).