3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C24H23ClN4O2 — CID 46060894

IUPAC3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2cccc(Cl)c2)c1
InChIInChI=1S/C24H23ClN4O2/c1-16-6-4-7-17(12-16)14-27-15-26-22-21(27)23(30)29(19-9-2-3-10-19)24(31)28(22)20-11-5-8-18(25)13-20/h4-8,11-13,15,19H,2-3,9-10,14H2,1H3
InChIKeyDUDOMPRQZJDOHW-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.47
Rot. Bonds4

About 3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 46060894) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID46060894
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2cccc(Cl)c2)c1
InChIInChI=1S/C24H23ClN4O2/c1-16-6-4-7-17(12-16)14-27-15-26-22-21(27)23(30)29(19-9-2-3-10-19)24(31)28(22)20-11-5-8-18(25)13-20/h4-8,11-13,15,19H,2-3,9-10,14H2,1H3
InChIKeyDUDOMPRQZJDOHW-UHFFFAOYSA-N
XLogP4.47
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 46060894) is 3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2cccc(Cl)c2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is DUDOMPRQZJDOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-16-6-4-7-17(12-16)14-27-15-26-22-21(27)23(30)29(19-9-2-3-10-19)24(31)28(22)20-11-5-8-18(25)13-20/h4-8,11-13,15,19H,2-3,9-10,14H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 434.93 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46060894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).