8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione

C22H24FN5O2 — CID 78212689

IUPAC8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN(Cc1ccccc1)C1=NC2C(C(=O)N(C)C(=O)N2C)N1Cc1ccc(F)cc1
InChIInChI=1S/C22H24FN5O2/c1-25(13-15-7-5-4-6-8-15)21-24-19-18(20(29)27(3)22(30)26(19)2)28(21)14-16-9-11-17(23)12-10-16/h4-12,18-19H,13-14H2,1-3H3
InChIKeyJTDPGMGKWBVLMQ-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.35
Rot. Bonds4

About 8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione

8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 78212689) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID78212689
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN(Cc1ccccc1)C1=NC2C(C(=O)N(C)C(=O)N2C)N1Cc1ccc(F)cc1
InChIInChI=1S/C22H24FN5O2/c1-25(13-15-7-5-4-6-8-15)21-24-19-18(20(29)27(3)22(30)26(19)2)28(21)14-16-9-11-17(23)12-10-16/h4-12,18-19H,13-14H2,1-3H3
InChIKeyJTDPGMGKWBVLMQ-UHFFFAOYSA-N
XLogP2.35
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-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

7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78170191
8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78227852
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
8-[[benzyl(methyl)amino]methyl]-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 73282337
7-benzyl-1,3-dimethyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78212382
1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212821
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74570654
8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203249
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74688806
1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212628
1,3-dimethyl-8-(4-phenylpiperazin-1-yl)-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78202606

Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione (CID 78212689) is 8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione is CN(Cc1ccccc1)C1=NC2C(C(=O)N(C)C(=O)N2C)N1Cc1ccc(F)cc1.
What is the InChIKey of 8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is JTDPGMGKWBVLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-25(13-15-7-5-4-6-8-15)21-24-19-18(20(29)27(3)22(30)26(19)2)28(21)14-16-9-11-17(23)12-10-16/h4-12,18-19H,13-14H2,1-3H3.
What are the key properties of 8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 409.47 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78212689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).