6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione

C16H14N6O3S2 — CID 2612889

IUPAC6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2nnc3sc4ccccc4n23)c(=O)n(C)c1=O
InChIInChI=1S/C16H14N6O3S2/c1-20-12(17)11(13(24)21(2)16(20)25)9(23)7-26-14-18-19-15-22(14)8-5-3-4-6-10(8)27-15/h3-6H,7,17H2,1-2H3
InChIKeyXUGYDNJKCANIOI-UHFFFAOYSA-N
MW402.46 g/mol
LogP0.90
Rot. Bonds4

About 6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione (PubChem CID 2612889) has the molecular formula C16H14N6O3S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione
PubChem CID2612889
Molecular FormulaC16H14N6O3S2
Molecular Weight402.46 g/mol
Exact Mass402.06
IUPAC Name6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2nnc3sc4ccccc4n23)c(=O)n(C)c1=O
InChIInChI=1S/C16H14N6O3S2/c1-20-12(17)11(13(24)21(2)16(20)25)9(23)7-26-14-18-19-15-22(14)8-5-3-4-6-10(8)27-15/h3-6H,7,17H2,1-2H3
InChIKeyXUGYDNJKCANIOI-UHFFFAOYSA-N
XLogP0.90
TPSA117.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione 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

6-amino-1,3-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 3922487
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate
CID 2310838
1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile
CID 18272167
3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile
CID 4689014
6-amino-1,3-dimethyl-5-[2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2570920
1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 982880
6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4843415
N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 736625
N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione (CID 2612889) is 6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione is Cn1c(N)c(C(=O)CSc2nnc3sc4ccccc4n23)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione?
The InChIKey is XUGYDNJKCANIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3S2/c1-20-12(17)11(13(24)21(2)16(20)25)9(23)7-26-14-18-19-15-22(14)8-5-3-4-6-10(8)27-15/h3-6H,7,17H2,1-2H3.
What are the key properties of 6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione?
6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione has a molecular weight of 402.46 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2612889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).