1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione

C16H17N5O2S — CID 73200559

IUPAC1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione
SMILESCN1C(=O)C2C(N=C3SCCN=C(c4ccccc4)N32)N(C)C1=O
InChIInChI=1S/C16H17N5O2S/c1-19-13-11(14(22)20(2)16(19)23)21-12(10-6-4-3-5-7-10)17-8-9-24-15(21)18-13/h3-7,11,13H,8-9H2,1-2H3
InChIKeyOTYMLUKDAIYQNI-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.07
Rot. Bonds1

About 1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione

1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione (PubChem CID 73200559) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione
PubChem CID73200559
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione
SMILESCN1C(=O)C2C(N=C3SCCN=C(c4ccccc4)N32)N(C)C1=O
InChIInChI=1S/C16H17N5O2S/c1-19-13-11(14(22)20(2)16(19)23)21-12(10-6-4-3-5-7-10)17-8-9-24-15(21)18-13/h3-7,11,13H,8-9H2,1-2H3
InChIKeyOTYMLUKDAIYQNI-UHFFFAOYSA-N
XLogP1.07
TPSA68.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione with MolForge

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Related Compounds

7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride
CID 75608965
7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride
CID 75608963
7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78170191
6-(3,3-diphenylpropyl)-2,4,7,8-tetramethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371606
6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78215629
7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212373
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 74474248
methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 78236272
(4S,5R)-8-bromo-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 95732849
7-benzyl-1,3-dimethyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78212382
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74570654
6-[(2,5-dimethylphenyl)methyl]-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78508016

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione (CID 73200559) is 1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione is CN1C(=O)C2C(N=C3SCCN=C(c4ccccc4)N32)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione?
The InChIKey is OTYMLUKDAIYQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-19-13-11(14(22)20(2)16(19)23)21-12(10-6-4-3-5-7-10)17-8-9-24-15(21)18-13/h3-7,11,13H,8-9H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione?
1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione has a molecular weight of 343.41 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione is sourced from PubChem (CID 73200559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).