[2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C24H23N5O5 — CID 5029255

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C24H23N5O5/c1-27-22-21(23(32)28(2)24(27)33)29(15-25-22)13-19(31)34-14-18(30)26-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,20H,13-14H2,1-2H3,(H,26,30)
InChIKeyXYQUNJGNYDAALP-UHFFFAOYSA-N
MW461.48 g/mol
LogP0.88
Rot. Bonds7

About [2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 5029255) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID5029255
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)n(C)c1=O
InChIInChI=1S/C24H23N5O5/c1-27-22-21(23(32)28(2)24(27)33)29(15-25-22)13-19(31)34-14-18(30)26-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,20H,13-14H2,1-2H3,(H,26,30)
InChIKeyXYQUNJGNYDAALP-UHFFFAOYSA-N
XLogP0.88
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 5029255) is [2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)n(C)c1=O.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is XYQUNJGNYDAALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-27-22-21(23(32)28(2)24(27)33)29(15-25-22)13-19(31)34-14-18(30)26-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,20H,13-14H2,1-2H3,(H,26,30).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 461.48 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 5029255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).