(6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C25H26N6O3S — CID 6072569

IUPAC(6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)/C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN2/1
InChIInChI=1S/C25H26N6O3S/c1-15-4-6-19(7-5-15)30-16(2)12-18(17(30)3)13-20-23(26)31-25(27-24(20)33)35-21(28-31)14-22(32)29-8-10-34-11-9-29/h4-7,12-13,26H,8-11,14H2,1-3H3/b20-13+,26-23-
InChIKeyJROIETWFUCPGNC-VOYPSTMSSA-N
MW490.59 g/mol
LogP3.27
Rot. Bonds4

About (6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6072569) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is (6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID6072569
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name(6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)/C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN2/1
InChIInChI=1S/C25H26N6O3S/c1-15-4-6-19(7-5-15)30-16(2)12-18(17(30)3)13-20-23(26)31-25(27-24(20)33)35-21(28-31)14-22(32)29-8-10-34-11-9-29/h4-7,12-13,26H,8-11,14H2,1-3H3/b20-13+,26-23-
InChIKeyJROIETWFUCPGNC-VOYPSTMSSA-N
XLogP3.27
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.27
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6072569) is (6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)/C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN2/1.
What is the InChIKey of (6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is JROIETWFUCPGNC-VOYPSTMSSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-15-4-6-19(7-5-15)30-16(2)12-18(17(30)3)13-20-23(26)31-25(27-24(20)33)35-21(28-31)14-22(32)29-8-10-34-11-9-29/h4-7,12-13,26H,8-11,14H2,1-3H3/b20-13+,26-23-.
What are the key properties of (6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 490.59 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6072569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).