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

C16H25N5O4 — CID 78201363

IUPACethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
SMILESCCOC(=O)CN1C(N2CCCCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H25N5O4/c1-3-25-11(22)10-21-12-13(19(2)16(24)18-14(12)23)17-15(21)20-8-6-4-5-7-9-20/h12-13H,3-10H2,1-2H3,(H,18,23,24)
InChIKeySRDWKPYFKQGDCT-UHFFFAOYSA-N
MW351.41 g/mol
LogP-0.03
Rot. Bonds3

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

ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate (PubChem CID 78201363) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
PubChem CID78201363
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Nameethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
SMILESCCOC(=O)CN1C(N2CCCCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H25N5O4/c1-3-25-11(22)10-21-12-13(19(2)16(24)18-14(12)23)17-15(21)20-8-6-4-5-7-9-20/h12-13H,3-10H2,1-2H3,(H,18,23,24)
InChIKeySRDWKPYFKQGDCT-UHFFFAOYSA-N
XLogP-0.03
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

Methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
CID 45053491
Ethyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73281555
Ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73284487
Methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73284492
Methyl 2-[4-(7-butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327362
Ethyl 2-[4-(7-butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327363
Methyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327365
Ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327367
Ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327369
Methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327410
Ethyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327411
2-(3-Methyl-8-morpholin-4-yl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid
CID 73880915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate?
The IUPAC name of ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate (CID 78201363) is ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate is CCOC(=O)CN1C(N2CCCCCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate?
The InChIKey is SRDWKPYFKQGDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-3-25-11(22)10-21-12-13(19(2)16(24)18-14(12)23)17-15(21)20-8-6-4-5-7-9-20/h12-13H,3-10H2,1-2H3,(H,18,23,24).
What are the key properties of ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate?
ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate has a molecular weight of 351.41 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate is sourced from PubChem (CID 78201363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).