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

C24H27N5O3S — CID 3805582

IUPAC2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cc(C)n(-c3cc(OC)ccc3OC)c2C)C(=O)N=C2SC(CCCC)=NN21
InChIInChI=1S/C24H27N5O3S/c1-6-7-8-21-27-29-22(25)18(23(30)26-24(29)33-21)12-16-11-14(2)28(15(16)3)19-13-17(31-4)9-10-20(19)32-5/h9-13,25H,6-8H2,1-5H3/b18-12?,25-22-
InChIKeyJUJWYZKYGXUSCU-PUTPDNKBSA-N
MW465.58 g/mol
LogP4.92
Rot. Bonds7

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

2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3805582) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3805582
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cc(C)n(-c3cc(OC)ccc3OC)c2C)C(=O)N=C2SC(CCCC)=NN21
InChIInChI=1S/C24H27N5O3S/c1-6-7-8-21-27-29-22(25)18(23(30)26-24(29)33-21)12-16-11-14(2)28(15(16)3)19-13-17(31-4)9-10-20(19)32-5/h9-13,25H,6-8H2,1-5H3/b18-12?,25-22-
InChIKeyJUJWYZKYGXUSCU-PUTPDNKBSA-N
XLogP4.92
TPSA92.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.92
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 2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[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

Related Compounds

(6E)-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6147472
6-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3778899
(6E)-6-[[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-hexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6295184
5-imino-6-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3915894
6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3340989
2-butyl-6-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3749528
2-butyl-6-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3840460
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
(6E)-6-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6251190
2-butyl-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3802606
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-butyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6284720
(6Z)-6-[[1-(2-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727880

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3805582) is 2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cc(C)n(-c3cc(OC)ccc3OC)c2C)C(=O)N=C2SC(CCCC)=NN21.
What is the InChIKey of 2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is JUJWYZKYGXUSCU-PUTPDNKBSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-6-7-8-21-27-29-22(25)18(23(30)26-24(29)33-21)12-16-11-14(2)28(15(16)3)19-13-17(31-4)9-10-20(19)32-5/h9-13,25H,6-8H2,1-5H3/b18-12?,25-22-.
What are the key properties of 2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 465.58 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3805582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).