2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide

C15H20ClN5O3 — CID 8017988

IUPAC2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(CC)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H20ClN5O3/c1-6-20(7-9(2)3)10(22)8-21-11-12(17-14(21)16)18(4)15(24)19(5)13(11)23/h2,6-8H2,1,3-5H3
InChIKeyUHJJDQHZDIJCDZ-UHFFFAOYSA-N
MW353.81 g/mol
LogP0.51
Rot. Bonds5

About 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide (PubChem CID 8017988) has the molecular formula C15H20ClN5O3 and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide.

Molecular Properties

Compound Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
PubChem CID8017988
Molecular FormulaC15H20ClN5O3
Molecular Weight353.81 g/mol
Exact Mass353.13
IUPAC Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(CC)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H20ClN5O3/c1-6-20(7-9(2)3)10(22)8-21-11-12(17-14(21)16)18(4)15(24)19(5)13(11)23/h2,6-8H2,1,3-5H3
InChIKeyUHJJDQHZDIJCDZ-UHFFFAOYSA-N
XLogP0.51
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide
CID 171109536
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40942048
N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide
CID 28562125
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
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)methylsulfanyl]-2-oxoethyl]-triethylazanium
CID 54322270
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 8870981
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8018077

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide (CID 8017988) is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide.
What is the SMILES notation for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The canonical SMILES for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide is C=C(C)CN(CC)C(=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-ethyl-N-(2-methylprop-2-enyl)acetamide?
The InChIKey is UHJJDQHZDIJCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O3/c1-6-20(7-9(2)3)10(22)8-21-11-12(17-14(21)16)18(4)15(24)19(5)13(11)23/h2,6-8H2,1,3-5H3.
What are the key properties of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide has a molecular weight of 353.81 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 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-ethyl-N-(2-methylprop-2-enyl)acetamide is sourced from PubChem (CID 8017988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).