4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid

C20H16N4O4 — CID 2823225

IUPAC4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid
SMILESCc1ccccc1-n1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C20H16N4O4/c1-12-4-2-3-5-15(12)24-17-16(21-11-22-17)18(25)23(20(24)28)10-13-6-8-14(9-7-13)19(26)27/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27)
InChIKeyPVCRLXODMIIEBS-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.93
Rot. Bonds4

About 4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid

4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid (PubChem CID 2823225) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid
PubChem CID2823225
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid
SMILESCc1ccccc1-n1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2[nH]cnc21
InChIInChI=1S/C20H16N4O4/c1-12-4-2-3-5-15(12)24-17-16(21-11-22-17)18(25)23(20(24)28)10-13-6-8-14(9-7-13)19(26)27/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27)
InChIKeyPVCRLXODMIIEBS-UHFFFAOYSA-N
XLogP1.93
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid (CID 2823225) is 4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid is Cc1ccccc1-n1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2[nH]cnc21.
What is the InChIKey of 4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid?
The InChIKey is PVCRLXODMIIEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-12-4-2-3-5-15(12)24-17-16(21-11-22-17)18(25)23(20(24)28)10-13-6-8-14(9-7-13)19(26)27/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27).
What are the key properties of 4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid?
4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid has a molecular weight of 376.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methylphenyl)-2,6-dioxo-7H-purin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 2823225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).