7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

C18H21ClN6O2 — CID 979136

IUPAC7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C18H21ClN6O2/c1-22-15-14(16(26)23(2)18(22)27)25(11-12-5-3-4-6-13(12)19)17(21-15)24-9-7-20-8-10-24/h3-6,20H,7-11H2,1-2H3
InChIKeyPDZWWGBRZISNRL-UHFFFAOYSA-N
MW388.86 g/mol
LogP0.55
Rot. Bonds3

About 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 979136) has the molecular formula C18H21ClN6O2 and a molecular weight of 388.86 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID979136
Molecular FormulaC18H21ClN6O2
Molecular Weight388.86 g/mol
Exact Mass388.14
IUPAC Name7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C18H21ClN6O2/c1-22-15-14(16(26)23(2)18(22)27)25(11-12-5-3-4-6-13(12)19)17(21-15)24-9-7-20-8-10-24/h3-6,20H,7-11H2,1-2H3
InChIKeyPDZWWGBRZISNRL-UHFFFAOYSA-N
XLogP0.55
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (CID 979136) is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is PDZWWGBRZISNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2/c1-22-15-14(16(26)23(2)18(22)27)25(11-12-5-3-4-6-13(12)19)17(21-15)24-9-7-20-8-10-24/h3-6,20H,7-11H2,1-2H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 388.86 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 979136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).