8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione

C24H27N5O3 — CID 74725358

IUPAC8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)CN1C(CN(Cc2ccccc2)Cc2ccccc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C24H27N5O3/c1-17(30)13-29-20(25-22-21(29)23(31)26-24(32)27(22)2)16-28(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19/h3-12,21-22H,13-16H2,1-2H3,(H,26,31,32)
InChIKeyATSAOEZKCUPQJO-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.87
Rot. Bonds8

About 8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione

8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 74725358) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
PubChem CID74725358
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)CN1C(CN(Cc2ccccc2)Cc2ccccc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C24H27N5O3/c1-17(30)13-29-20(25-22-21(29)23(31)26-24(32)27(22)2)16-28(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19/h3-12,21-22H,13-16H2,1-2H3,(H,26,31,32)
InChIKeyATSAOEZKCUPQJO-UHFFFAOYSA-N
XLogP1.87
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714
8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78227852
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 74582087
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 78333784
8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 139268917
3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 78201812
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 74688171
8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 73282185
7-[2-(benzylamino)ethyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione
CID 78317477
3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605
8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203249

Frequently Asked Questions

What is the IUPAC name of 8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione (CID 74725358) is 8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione is CC(=O)CN1C(CN(Cc2ccccc2)Cc2ccccc2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is ATSAOEZKCUPQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-17(30)13-29-20(25-22-21(29)23(31)26-24(32)27(22)2)16-28(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19/h3-12,21-22H,13-16H2,1-2H3,(H,26,31,32).
What are the key properties of 8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione?
8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 433.51 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74725358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).