6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione

C24H30ClN7O2 — CID 118736371

IUPAC6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClN7O2/c1-17-16-32-20-21(27(2)24(34)28(3)22(20)33)26-23(32)31(17)11-5-4-10-29-12-14-30(15-13-29)19-8-6-18(25)7-9-19/h6-9,16H,4-5,10-15H2,1-3H3
InChIKeyJCHVMGVSTOIQAD-UHFFFAOYSA-N
MW484.00 g/mol
LogP2.25
Rot. Bonds6

About 6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione

6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 118736371) has the molecular formula C24H30ClN7O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID118736371
Molecular FormulaC24H30ClN7O2
Molecular Weight484.00 g/mol
Exact Mass483.21
IUPAC Name6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClN7O2/c1-17-16-32-20-21(27(2)24(34)28(3)22(20)33)26-23(32)31(17)11-5-4-10-29-12-14-30(15-13-29)19-8-6-18(25)7-9-19/h6-9,16H,4-5,10-15H2,1-3H3
InChIKeyJCHVMGVSTOIQAD-UHFFFAOYSA-N
XLogP2.25
TPSA72.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 118736371) is 6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is JCHVMGVSTOIQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O2/c1-17-16-32-20-21(27(2)24(34)28(3)22(20)33)26-23(32)31(17)11-5-4-10-29-12-14-30(15-13-29)19-8-6-18(25)7-9-19/h6-9,16H,4-5,10-15H2,1-3H3.
What are the key properties of 6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 484.00 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 118736371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).