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

C19H22N6O4 — CID 22029727

IUPACmethyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate
SMILESCOC(=O)c1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22N6O4/c1-22-15-14(16(26)23(2)19(22)28)25(18(21-15)24-10-8-20-9-11-24)13-7-5-4-6-12(13)17(27)29-3/h4-7,20H,8-11H2,1-3H3
InChIKeyCGXILFAQIOISSN-UHFFFAOYSA-N
MW398.42 g/mol
LogP-0.38
Rot. Bonds3

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

methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate (PubChem CID 22029727) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate
PubChem CID22029727
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Namemethyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate
SMILESCOC(=O)c1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H22N6O4/c1-22-15-14(16(26)23(2)19(22)28)25(18(21-15)24-10-8-20-9-11-24)13-7-5-4-6-12(13)17(27)29-3/h4-7,20H,8-11H2,1-3H3
InChIKeyCGXILFAQIOISSN-UHFFFAOYSA-N
XLogP-0.38
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate?
The IUPAC name of methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate (CID 22029727) is methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate.
What is the SMILES notation for methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate?
The canonical SMILES for methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate is COC(=O)c1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate?
The InChIKey is CGXILFAQIOISSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-22-15-14(16(26)23(2)19(22)28)25(18(21-15)24-10-8-20-9-11-24)13-7-5-4-6-12(13)17(27)29-3/h4-7,20H,8-11H2,1-3H3.
What are the key properties of methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate?
methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate has a molecular weight of 398.42 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate is sourced from PubChem (CID 22029727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).