methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate

C18H30N6O4 — CID 74691455

IUPACmethyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CCC(C)C)CC1
InChIInChI=1S/C18H30N6O4/c1-12(2)5-6-24-14-15(21(3)18(27)20-16(14)26)19-17(24)23-9-7-22(8-10-23)11-13(25)28-4/h12,14-15H,5-11H2,1-4H3,(H,20,26,27)
InChIKeyRJJUNVWAXCGINB-UHFFFAOYSA-N
MW394.48 g/mol
LogP-0.63
Rot. Bonds5

About methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate

methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate (PubChem CID 74691455) has the molecular formula C18H30N6O4 and a molecular weight of 394.48 g/mol. Its IUPAC name is methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
PubChem CID74691455
Molecular FormulaC18H30N6O4
Molecular Weight394.48 g/mol
Exact Mass394.23
IUPAC Namemethyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CCC(C)C)CC1
InChIInChI=1S/C18H30N6O4/c1-12(2)5-6-24-14-15(21(3)18(27)20-16(14)26)19-17(24)23-9-7-22(8-10-23)11-13(25)28-4/h12,14-15H,5-11H2,1-4H3,(H,20,26,27)
InChIKeyRJJUNVWAXCGINB-UHFFFAOYSA-N
XLogP-0.63
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate (CID 74691455) is methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate is COC(=O)CN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CCC(C)C)CC1.
What is the InChIKey of methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
The InChIKey is RJJUNVWAXCGINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O4/c1-12(2)5-6-24-14-15(21(3)18(27)20-16(14)26)19-17(24)23-9-7-22(8-10-23)11-13(25)28-4/h12,14-15H,5-11H2,1-4H3,(H,20,26,27).
What are the key properties of methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate has a molecular weight of 394.48 g/mol, XLogP of -0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 74691455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).