2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide

C14H20N6O3 — CID 677808

IUPAC2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CC(N)=O
InChIInChI=1S/C14H20N6O3/c1-18-11-10(12(22)17-14(18)23)20(8-9(15)21)13(16-11)19-6-4-2-3-5-7-19/h2-8H2,1H3,(H2,15,21)(H,17,22,23)
InChIKeyRLQCLAMFKRASNX-UHFFFAOYSA-N
MW320.35 g/mol
LogP-0.71
Rot. Bonds3

About 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide

2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide (PubChem CID 677808) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide.

Molecular Properties

Compound Name2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide
PubChem CID677808
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CC(N)=O
InChIInChI=1S/C14H20N6O3/c1-18-11-10(12(22)17-14(18)23)20(8-9(15)21)13(16-11)19-6-4-2-3-5-7-19/h2-8H2,1H3,(H2,15,21)(H,17,22,23)
InChIKeyRLQCLAMFKRASNX-UHFFFAOYSA-N
XLogP-0.71
TPSA119.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 2519
Theobromine
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7-Methylxanthine
CID 68374
Pentoxifylline
CID 4740
Enprofylline
CID 1676
Propentofylline
CID 4938
Denbufylline
CID 2984
Pentifylline
CID 70569
Dpcpx
CID 1329
Isbufylline
CID 65681
Etamiphyllin
CID 28329

Frequently Asked Questions

What is the IUPAC name of 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?
The IUPAC name of 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide (CID 677808) is 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide.
What is the SMILES notation for 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?
The canonical SMILES for 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CC(N)=O.
What is the InChIKey of 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?
The InChIKey is RLQCLAMFKRASNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3/c1-18-11-10(12(22)17-14(18)23)20(8-9(15)21)13(16-11)19-6-4-2-3-5-7-19/h2-8H2,1H3,(H2,15,21)(H,17,22,23).
What are the key properties of 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide?
2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide has a molecular weight of 320.35 g/mol, XLogP of -0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetamide is sourced from PubChem (CID 677808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).