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

C19H22ClN5O2 — CID 3156041

IUPAC7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)C1
InChIInChI=1S/C19H22ClN5O2/c1-12-6-5-9-24(10-12)18-21-16-15(17(26)22-19(27)23(16)2)25(18)11-13-7-3-4-8-14(13)20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,22,26,27)
InChIKeyFAVNBSGIIYOPDO-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.36
Rot. Bonds3

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

7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 3156041) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
PubChem CID3156041
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)C1
InChIInChI=1S/C19H22ClN5O2/c1-12-6-5-9-24(10-12)18-21-16-15(17(26)22-19(27)23(16)2)25(18)11-13-7-3-4-8-14(13)20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,22,26,27)
InChIKeyFAVNBSGIIYOPDO-UHFFFAOYSA-N
XLogP2.36
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione with MolForge

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Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
1,3-Dipropyl-8-(2-amino-4-chlorophenyl)xanthine
CID 92411
1,3-Diethyl-8-phenylxanthine
CID 1328
8-(3-Chlorostyryl)caffeine
CID 5353365
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
Kmup 1
CID 10453764
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile
CID 6914643
1-Butyl-8-phenyl-3,7-dihydro-purine-2,6-dione
CID 11781054

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione (CID 3156041) is 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione is CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)C1.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The InChIKey is FAVNBSGIIYOPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-12-6-5-9-24(10-12)18-21-16-15(17(26)22-19(27)23(16)2)25(18)11-13-7-3-4-8-14(13)20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,22,26,27).
What are the key properties of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 387.87 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 3156041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).