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

C16H27N7O4 — CID 73327412

IUPAC2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
SMILESCCOCCN1C(N2CCN(CC(N)=O)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H27N7O4/c1-3-27-9-8-23-12-13(20(2)16(26)19-14(12)25)18-15(23)22-6-4-21(5-7-22)10-11(17)24/h12-13H,3-10H2,1-2H3,(H2,17,24)(H,19,25,26)
InChIKeyLWVVDTYGXVXQQX-UHFFFAOYSA-N
MW381.44 g/mol
LogP-2.33
Rot. Bonds6

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

2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide (PubChem CID 73327412) has the molecular formula C16H27N7O4 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
PubChem CID73327412
Molecular FormulaC16H27N7O4
Molecular Weight381.44 g/mol
Exact Mass381.21
IUPAC Name2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
SMILESCCOCCN1C(N2CCN(CC(N)=O)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H27N7O4/c1-3-27-9-8-23-12-13(20(2)16(26)19-14(12)25)18-15(23)22-6-4-21(5-7-22)10-11(17)24/h12-13H,3-10H2,1-2H3,(H2,17,24)(H,19,25,26)
InChIKeyLWVVDTYGXVXQQX-UHFFFAOYSA-N
XLogP-2.33
TPSA123.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 5-2.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
1,3-Dimethyl-7-[3-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-2-oxopropyl]-4,5-dihydropurine-2,6-dione
CID 68047887
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
N,N-diethyl-5-methoxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690130
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
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936428

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide (CID 73327412) is 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide is CCOCCN1C(N2CCN(CC(N)=O)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide?
The InChIKey is LWVVDTYGXVXQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O4/c1-3-27-9-8-23-12-13(20(2)16(26)19-14(12)25)18-15(23)22-6-4-21(5-7-22)10-11(17)24/h12-13H,3-10H2,1-2H3,(H2,17,24)(H,19,25,26).
What are the key properties of 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide?
2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide has a molecular weight of 381.44 g/mol, XLogP of -2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 73327412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).