7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione

C14H15ClN4O2 — CID 78170191

IUPAC7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(Cl)N2Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C14H15ClN4O2/c1-17-11-10(12(20)18(2)14(17)21)19(13(15)16-11)8-9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3
InChIKeyBBNBXDXIVVBJAJ-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.32
Rot. Bonds2

About 7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione

7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 78170191) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID78170191
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(Cl)N2Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C14H15ClN4O2/c1-17-11-10(12(20)18(2)14(17)21)19(13(15)16-11)8-9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3
InChIKeyBBNBXDXIVVBJAJ-UHFFFAOYSA-N
XLogP1.32
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212373
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
8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212689
1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212821
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
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
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 167999211
(4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione
CID 86308020

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione (CID 78170191) is 7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(Cl)N2Cc2ccccc2)N(C)C1=O.
What is the InChIKey of 7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is BBNBXDXIVVBJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-17-11-10(12(20)18(2)14(17)21)19(13(15)16-11)8-9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3.
What are the key properties of 7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 306.75 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78170191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).