1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

C19H24N4O3S — CID 988543

IUPAC1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=N/c2ccc(N3CCOCC3)cc2)c(=O)n(CC)c1=S
InChIInChI=1S/C19H24N4O3S/c1-3-22-17(24)16(18(25)23(4-2)19(22)27)13-20-14-5-7-15(8-6-14)21-9-11-26-12-10-21/h5-8,13,24H,3-4,9-12H2,1-2H3/b20-13+
InChIKeyLRZVMKBBAKEJKT-DEDYPNTBSA-N
MW388.49 g/mol
LogP2.71
Rot. Bonds5

About 1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 988543) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID988543
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=N/c2ccc(N3CCOCC3)cc2)c(=O)n(CC)c1=S
InChIInChI=1S/C19H24N4O3S/c1-3-22-17(24)16(18(25)23(4-2)19(22)27)13-20-14-5-7-15(8-6-14)21-9-11-26-12-10-21/h5-8,13,24H,3-4,9-12H2,1-2H3/b20-13+
InChIKeyLRZVMKBBAKEJKT-DEDYPNTBSA-N
XLogP2.71
TPSA71.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 988543) is 1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(/C=N/c2ccc(N3CCOCC3)cc2)c(=O)n(CC)c1=S.
What is the InChIKey of 1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LRZVMKBBAKEJKT-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-3-22-17(24)16(18(25)23(4-2)19(22)27)13-20-14-5-7-15(8-6-14)21-9-11-26-12-10-21/h5-8,13,24H,3-4,9-12H2,1-2H3/b20-13+.
What are the key properties of 1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 388.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 988543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).