(6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C18H19BrN6O2S — CID 46260131

IUPAC(6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(N(C)C)c(Br)c2)/C(=O)N=C2SC(N3CCOCC3)=NN2/1
InChIInChI=1S/C18H19BrN6O2S/c1-23(2)14-4-3-11(10-13(14)19)9-12-15(20)25-17(21-16(12)26)28-18(22-25)24-5-7-27-8-6-24/h3-4,9-10,20H,5-8H2,1-2H3/b12-9+,20-15-
InChIKeyHQXBZNCQXWLFFZ-RGRQOOPWSA-N
MW463.36 g/mol
LogP2.42
Rot. Bonds2

About (6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46260131) has the molecular formula C18H19BrN6O2S and a molecular weight of 463.36 g/mol. Its IUPAC name is (6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46260131
Molecular FormulaC18H19BrN6O2S
Molecular Weight463.36 g/mol
Exact Mass462.05
IUPAC Name(6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(N(C)C)c(Br)c2)/C(=O)N=C2SC(N3CCOCC3)=NN2/1
InChIInChI=1S/C18H19BrN6O2S/c1-23(2)14-4-3-11(10-13(14)19)9-12-15(20)25-17(21-16(12)26)28-18(22-25)24-5-7-27-8-6-24/h3-4,9-10,20H,5-8H2,1-2H3/b12-9+,20-15-
InChIKeyHQXBZNCQXWLFFZ-RGRQOOPWSA-N
XLogP2.42
TPSA84.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3697057
6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3844259
(6E)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 45106292
(6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259909
(6Z)-6-[(4-ethylphenyl)methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 51669081
(6E)-6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260094
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259915
(6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260151
(6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259936
(6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259967
(6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260030
2-(1,3-benzodioxol-5-yl)-5-imino-6-[(4-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3632305

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46260131) is (6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(N(C)C)c(Br)c2)/C(=O)N=C2SC(N3CCOCC3)=NN2/1.
What is the InChIKey of (6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is HQXBZNCQXWLFFZ-RGRQOOPWSA-N. The full InChI is InChI=1S/C18H19BrN6O2S/c1-23(2)14-4-3-11(10-13(14)19)9-12-15(20)25-17(21-16(12)26)28-18(22-25)24-5-7-27-8-6-24/h3-4,9-10,20H,5-8H2,1-2H3/b12-9+,20-15-.
What are the key properties of (6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 463.36 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-morpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46260131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).