methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate

C26H21ClN4O5 — CID 46062061

IUPACmethyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cnc3c2c(=O)n(CCc2ccccc2)c(=O)n3-c2ccc(Cl)cc2)o1
InChIInChI=1S/C26H21ClN4O5/c1-35-25(33)21-12-11-20(36-21)15-29-16-28-23-22(29)24(32)30(14-13-17-5-3-2-4-6-17)26(34)31(23)19-9-7-18(27)8-10-19/h2-12,16H,13-15H2,1H3
InChIKeyVDRXEBLUKLNFDQ-UHFFFAOYSA-N
MW504.93 g/mol
LogP3.67
Rot. Bonds7

About methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate

methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate (PubChem CID 46062061) has the molecular formula C26H21ClN4O5 and a molecular weight of 504.93 g/mol. Its IUPAC name is methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate
PubChem CID46062061
Molecular FormulaC26H21ClN4O5
Molecular Weight504.93 g/mol
Exact Mass504.12
IUPAC Namemethyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cnc3c2c(=O)n(CCc2ccccc2)c(=O)n3-c2ccc(Cl)cc2)o1
InChIInChI=1S/C26H21ClN4O5/c1-35-25(33)21-12-11-20(36-21)15-29-16-28-23-22(29)24(32)30(14-13-17-5-3-2-4-6-17)26(34)31(23)19-9-7-18(27)8-10-19/h2-12,16H,13-15H2,1H3
InChIKeyVDRXEBLUKLNFDQ-UHFFFAOYSA-N
XLogP3.67
TPSA101.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate (CID 46062061) is methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cnc3c2c(=O)n(CCc2ccccc2)c(=O)n3-c2ccc(Cl)cc2)o1.
What is the InChIKey of methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate?
The InChIKey is VDRXEBLUKLNFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O5/c1-35-25(33)21-12-11-20(36-21)15-29-16-28-23-22(29)24(32)30(14-13-17-5-3-2-4-6-17)26(34)31(23)19-9-7-18(27)8-10-19/h2-12,16H,13-15H2,1H3.
What are the key properties of methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate?
methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate has a molecular weight of 504.93 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 46062061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).