7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione

C19H24ClN5O2 — CID 78214752

IUPAC7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCC1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2Cc2ccccc2Cl)CC1
InChIInChI=1S/C19H24ClN5O2/c1-12-7-9-24(10-8-12)18-21-16-15(17(26)22-19(27)23(16)2)25(18)11-13-5-3-4-6-14(13)20/h3-6,12,15-16H,7-11H2,1-2H3,(H,22,26,27)
InChIKeyKWMBKVLLIZEZIF-UHFFFAOYSA-N
MW389.89 g/mol
LogP2.12
Rot. Bonds2

About 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione

7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 78214752) has the molecular formula C19H24ClN5O2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
PubChem CID78214752
Molecular FormulaC19H24ClN5O2
Molecular Weight389.89 g/mol
Exact Mass389.16
IUPAC Name7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
SMILESCC1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2Cc2ccccc2Cl)CC1
InChIInChI=1S/C19H24ClN5O2/c1-12-7-9-24(10-8-12)18-21-16-15(17(26)22-19(27)23(16)2)25(18)11-13-5-3-4-6-14(13)20/h3-6,12,15-16H,7-11H2,1-2H3,(H,22,26,27)
InChIKeyKWMBKVLLIZEZIF-UHFFFAOYSA-N
XLogP2.12
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2-chlorophenyl)methyl]-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212631
7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78214776
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327782
7-[(2-chlorophenyl)methyl]-8-[4-(furan-2-carbonyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78227891
8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303549
8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 74751234
7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73281675
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
2-[4-[7-[(2,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
CID 74729390
7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78333165
methyl 2-[4-[3-methyl-7-[(2-methylphenyl)methyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 167998575
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212822

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione (CID 78214752) is 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione is CC1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2Cc2ccccc2Cl)CC1.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is KWMBKVLLIZEZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2/c1-12-7-9-24(10-8-12)18-21-16-15(17(26)22-19(27)23(16)2)25(18)11-13-5-3-4-6-14(13)20/h3-6,12,15-16H,7-11H2,1-2H3,(H,22,26,27).
What are the key properties of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 389.89 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78214752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).