8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione

C21H25N7O2S — CID 78203249

IUPAC8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCN(Cc1ccccc1)C1=NC2C(C(=O)NC(=O)N2C)N1CCCSc1ncccn1
InChIInChI=1S/C21H25N7O2S/c1-26(14-15-8-4-3-5-9-15)20-24-17-16(18(29)25-21(30)27(17)2)28(20)12-7-13-31-19-22-10-6-11-23-19/h3-6,8-11,16-17H,7,12-14H2,1-2H3,(H,25,29,30)
InChIKeyQIJSKMGBZDGVRK-UHFFFAOYSA-N
MW439.55 g/mol
LogP1.64
Rot. Bonds7

About 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione

8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78203249) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione
PubChem CID78203249
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC Name8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCN(Cc1ccccc1)C1=NC2C(C(=O)NC(=O)N2C)N1CCCSc1ncccn1
InChIInChI=1S/C21H25N7O2S/c1-26(14-15-8-4-3-5-9-15)20-24-17-16(18(29)25-21(30)27(17)2)28(20)12-7-13-31-19-22-10-6-11-23-19/h3-6,8-11,16-17H,7,12-14H2,1-2H3,(H,25,29,30)
InChIKeyQIJSKMGBZDGVRK-UHFFFAOYSA-N
XLogP1.64
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78227852
8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714
3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605
1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide
CID 78351082
3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 78201812
7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303122
8-(dimethylamino)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78303009
7-benzyl-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78295994
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935
8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78218188
3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 78303481
7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione
CID 78317477

Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione (CID 78203249) is 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione is CN(Cc1ccccc1)C1=NC2C(C(=O)NC(=O)N2C)N1CCCSc1ncccn1.
What is the InChIKey of 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is QIJSKMGBZDGVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-26(14-15-8-4-3-5-9-15)20-24-17-16(18(29)25-21(30)27(17)2)28(20)12-7-13-31-19-22-10-6-11-23-19/h3-6,8-11,16-17H,7,12-14H2,1-2H3,(H,25,29,30).
What are the key properties of 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione?
8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 439.55 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78203249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).