A1H0U

7-methoxy-4,4-dimethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

Created:	2023-12-18
Last modified:	2024-11-20

Find Related PDB Entry
1 entries where A1H0U is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	6

2D diagram of A1H0U

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	7-methoxy-4,4-dimethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
Systematic Name (OpenEye OEToolkits)	7-methoxy-4,4-dimethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
Formula	C₁₂ H₁₅ N₅ O
Molecular Weight	245.28
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc2NC3=NC(=NC(C)(C)N3c2c1)N
SMILES	OpenEye OEToolkits	2.0.7	CC1(N=C(N=C2N1c3cc(ccc3N2)OC)N)C
Canonical SMILES	CACTVS	3.385	COc1ccc2NC3=NC(=NC(C)(C)N3c2c1)N
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1(N=C(N=C2N1c3cc(ccc3N2)OC)N)C
InChI	InChI	1.06	InChI=1S/C12H15N5O/c1-12(2)16-10(13)15-11-14-8-5-4-7(18-3)6-9(8)17(11)12/h4-6H,1-3H3,(H3,13,14,15,16)
InChIKey	InChI	1.06	PUAPHYUVJNSWOL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	172420226

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.