2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide

C14H20ClN5O3 — CID 8017982

IUPAC2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H20ClN5O3/c1-5-8(6-2)16-9(21)7-20-10-11(17-13(20)15)18(3)14(23)19(4)12(10)22/h8H,5-7H2,1-4H3,(H,16,21)
InChIKeyIFMNTYALTOGADM-UHFFFAOYSA-N
MW341.80 g/mol
LogP0.39
Rot. Bonds5

About 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide (PubChem CID 8017982) has the molecular formula C14H20ClN5O3 and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
PubChem CID8017982
Molecular FormulaC14H20ClN5O3
Molecular Weight341.80 g/mol
Exact Mass341.13
IUPAC Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H20ClN5O3/c1-5-8(6-2)16-9(21)7-20-10-11(17-13(20)15)18(3)14(23)19(4)12(10)22/h8H,5-7H2,1-4H3,(H,16,21)
InChIKeyIFMNTYALTOGADM-UHFFFAOYSA-N
XLogP0.39
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-octan-2-yl]acetamide
CID 9201830
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 78760067
N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2513556
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide
CID 51139859
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 26761255
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(cyclopentylcarbamoyl)acetamide
CID 8018000
N-(2-acetylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8017989
N-(4-butylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8018118
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56529008
3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide
CID 9201799
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 8018124

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide?
The IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide (CID 8017982) is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide?
The canonical SMILES for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide is CCC(CC)NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide?
The InChIKey is IFMNTYALTOGADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O3/c1-5-8(6-2)16-9(21)7-20-10-11(17-13(20)15)18(3)14(23)19(4)12(10)22/h8H,5-7H2,1-4H3,(H,16,21).
What are the key properties of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide?
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide has a molecular weight of 341.80 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide is sourced from PubChem (CID 8017982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).