6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C25H22N6OS — CID 3285265

IUPAC6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cc(C)n(-c3ccccc3CC)c2C)C(=O)N=C2SC(c3cccnc3)=NN21
InChIInChI=1S/C25H22N6OS/c1-4-17-8-5-6-10-21(17)30-15(2)12-19(16(30)3)13-20-22(26)31-25(28-23(20)32)33-24(29-31)18-9-7-11-27-14-18/h5-14,26H,4H2,1-3H3/b20-13?,26-22-
InChIKeyVJDZQRNGHCPJMO-ISIJKBPZSA-N
MW454.56 g/mol
LogP4.72
Rot. Bonds4

About 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3285265) has the molecular formula C25H22N6OS and a molecular weight of 454.56 g/mol. Its IUPAC name is 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3285265
Molecular FormulaC25H22N6OS
Molecular Weight454.56 g/mol
Exact Mass454.16
IUPAC Name6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cc(C)n(-c3ccccc3CC)c2C)C(=O)N=C2SC(c3cccnc3)=NN21
InChIInChI=1S/C25H22N6OS/c1-4-17-8-5-6-10-21(17)30-15(2)12-19(16(30)3)13-20-22(26)31-25(28-23(20)32)33-24(29-31)18-9-7-11-27-14-18/h5-14,26H,4H2,1-3H3/b20-13?,26-22-
InChIKeyVJDZQRNGHCPJMO-ISIJKBPZSA-N
XLogP4.72
TPSA86.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4652914
6-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3766656
(6Z)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2042881
(6E)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2048216
(6E)-6-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2008170
(6E)-6-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2017370
(6E)-6-[[1-[4-[(2R)-butan-2-yl]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 41000215
6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3690400
6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3889120
6-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3604880
6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4026032
(6Z)-6-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6145609

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3285265) is 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cc(C)n(-c3ccccc3CC)c2C)C(=O)N=C2SC(c3cccnc3)=NN21.
What is the InChIKey of 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is VJDZQRNGHCPJMO-ISIJKBPZSA-N. The full InChI is InChI=1S/C25H22N6OS/c1-4-17-8-5-6-10-21(17)30-15(2)12-19(16(30)3)13-20-22(26)31-25(28-23(20)32)33-24(29-31)18-9-7-11-27-14-18/h5-14,26H,4H2,1-3H3/b20-13?,26-22-.
What are the key properties of 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 454.56 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3285265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).