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

C17H19BrN4O3S — CID 1330927

IUPAC5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=N/c2ccc(N3CCOCC3)c(Br)c2)c(=O)n(C)c1=S
InChIInChI=1S/C17H19BrN4O3S/c1-20-15(23)12(16(24)21(2)17(20)26)10-19-11-3-4-14(13(18)9-11)22-5-7-25-8-6-22/h3-4,9-10,23H,5-8H2,1-2H3/b19-10+
InChIKeyBRNAVYZFZOJASO-VXLYETTFSA-N
MW439.34 g/mol
LogP2.51
Rot. Bonds3

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

5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 1330927) has the molecular formula C17H19BrN4O3S and a molecular weight of 439.34 g/mol. Its IUPAC name is 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID1330927
Molecular FormulaC17H19BrN4O3S
Molecular Weight439.34 g/mol
Exact Mass438.04
IUPAC Name5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=N/c2ccc(N3CCOCC3)c(Br)c2)c(=O)n(C)c1=S
InChIInChI=1S/C17H19BrN4O3S/c1-20-15(23)12(16(24)21(2)17(20)26)10-19-11-3-4-14(13(18)9-11)22-5-7-25-8-6-22/h3-4,9-10,23H,5-8H2,1-2H3/b19-10+
InChIKeyBRNAVYZFZOJASO-VXLYETTFSA-N
XLogP2.51
TPSA71.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.51
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 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 1330927) is 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(/C=N/c2ccc(N3CCOCC3)c(Br)c2)c(=O)n(C)c1=S.
What is the InChIKey of 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is BRNAVYZFZOJASO-VXLYETTFSA-N. The full InChI is InChI=1S/C17H19BrN4O3S/c1-20-15(23)12(16(24)21(2)17(20)26)10-19-11-3-4-14(13(18)9-11)22-5-7-25-8-6-22/h3-4,9-10,23H,5-8H2,1-2H3/b19-10+.
What are the key properties of 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 439.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1330927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).