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

C24H23ClN4O2 — CID 46060822

IUPAC7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(C2CCCC2)c(=O)c2c1ncn2Cc1cccc(Cl)c1
InChIInChI=1S/C24H23ClN4O2/c1-16-7-2-5-12-20(16)29-22-21(23(30)28(24(29)31)19-10-3-4-11-19)27(15-26-22)14-17-8-6-9-18(25)13-17/h2,5-9,12-13,15,19H,3-4,10-11,14H2,1H3
InChIKeyUTHAWNMEVGUDTQ-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.47
Rot. Bonds4

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

7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione (PubChem CID 46060822) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione
PubChem CID46060822
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(C2CCCC2)c(=O)c2c1ncn2Cc1cccc(Cl)c1
InChIInChI=1S/C24H23ClN4O2/c1-16-7-2-5-12-20(16)29-22-21(23(30)28(24(29)31)19-10-3-4-11-19)27(15-26-22)14-17-8-6-9-18(25)13-17/h2,5-9,12-13,15,19H,3-4,10-11,14H2,1H3
InChIKeyUTHAWNMEVGUDTQ-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 7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione (CID 46060822) is 7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione is Cc1ccccc1-n1c(=O)n(C2CCCC2)c(=O)c2c1ncn2Cc1cccc(Cl)c1.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione?
The InChIKey is UTHAWNMEVGUDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-16-7-2-5-12-20(16)29-22-21(23(30)28(24(29)31)19-10-3-4-11-19)27(15-26-22)14-17-8-6-9-18(25)13-17/h2,5-9,12-13,15,19H,3-4,10-11,14H2,1H3.
What are the key properties of 7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione?
7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)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 7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione is sourced from PubChem (CID 46060822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).