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

C13H20N6O4 — CID 45053495

IUPACmethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate
SMILESCOC(=O)CN1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C13H20N6O4/c1-17-10-9(11(21)16-13(17)22)19(7-8(20)23-2)12(15-10)18-5-3-14-4-6-18/h9-10,14H,3-7H2,1-2H3,(H,16,21,22)
InChIKeySMBKIWXPBHLEFY-UHFFFAOYSA-N
MW324.34 g/mol
LogP-2.39
Rot. Bonds2

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

methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate (PubChem CID 45053495) has the molecular formula C13H20N6O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate
PubChem CID45053495
Molecular FormulaC13H20N6O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Namemethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate
SMILESCOC(=O)CN1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C13H20N6O4/c1-17-10-9(11(21)16-13(17)22)19(7-8(20)23-2)12(15-10)18-5-3-14-4-6-18/h9-10,14H,3-7H2,1-2H3,(H,16,21,22)
InChIKeySMBKIWXPBHLEFY-UHFFFAOYSA-N
XLogP-2.39
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 5-2.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate with MolForge

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Related Compounds

1,3,7-Trimethyl-8-[(2-morpholinoethyl)amino]-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 135490196
(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
CID 118471787
methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471983
methyl 2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471984
methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472145
Methyl 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472146
1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936424
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936425
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936426
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936427

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate?
The IUPAC name of methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate (CID 45053495) is methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate.
What is the SMILES notation for methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate?
The canonical SMILES for methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate is COC(=O)CN1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate?
The InChIKey is SMBKIWXPBHLEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O4/c1-17-10-9(11(21)16-13(17)22)19(7-8(20)23-2)12(15-10)18-5-3-14-4-6-18/h9-10,14H,3-7H2,1-2H3,(H,16,21,22).
What are the key properties of methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate?
methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate has a molecular weight of 324.34 g/mol, XLogP of -2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate is sourced from PubChem (CID 45053495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).