methyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate

C20H24N6O4 — CID 10201741

IUPACmethyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(N3CCNCC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C20H24N6O4/c1-23-16-15(17(27)24(2)20(23)29)26(19(22-16)25-9-7-21-8-10-25)12-13-5-4-6-14(11-13)18(28)30-3/h4-6,11,21H,7-10,12H2,1-3H3
InChIKeyGOPZBZBOICZBNI-UHFFFAOYSA-N
MW412.45 g/mol
LogP-0.32
Rot. Bonds4

About methyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate

methyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate (PubChem CID 10201741) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate
PubChem CID10201741
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Namemethyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2c(N3CCNCC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C20H24N6O4/c1-23-16-15(17(27)24(2)20(23)29)26(19(22-16)25-9-7-21-8-10-25)12-13-5-4-6-14(11-13)18(28)30-3/h4-6,11,21H,7-10,12H2,1-3H3
InChIKeyGOPZBZBOICZBNI-UHFFFAOYSA-N
XLogP-0.32
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate (CID 10201741) is methyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate is COC(=O)c1cccc(Cn2c(N3CCNCC3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of methyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate?
The InChIKey is GOPZBZBOICZBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-23-16-15(17(27)24(2)20(23)29)26(19(22-16)25-9-7-21-8-10-25)12-13-5-4-6-14(11-13)18(28)30-3/h4-6,11,21H,7-10,12H2,1-3H3.
What are the key properties of methyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate?
methyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate has a molecular weight of 412.45 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate is sourced from PubChem (CID 10201741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).