2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride

C10H11ClN4O3 — CID 123768598

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
SMILESCC(C(=O)Cl)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H11ClN4O3/c1-5(7(11)16)15-4-12-8-6(15)9(17)14(3)10(18)13(8)2/h4-5H,1-3H3
InChIKeyAKXHSAKCCNMMCQ-UHFFFAOYSA-N
MW270.68 g/mol
LogP-0.24
Rot. Bonds2

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride (PubChem CID 123768598) has the molecular formula C10H11ClN4O3 and a molecular weight of 270.68 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
PubChem CID123768598
Molecular FormulaC10H11ClN4O3
Molecular Weight270.68 g/mol
Exact Mass270.05
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
SMILESCC(C(=O)Cl)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H11ClN4O3/c1-5(7(11)16)15-4-12-8-6(15)9(17)14(3)10(18)13(8)2/h4-5H,1-3H3
InChIKeyAKXHSAKCCNMMCQ-UHFFFAOYSA-N
XLogP-0.24
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26433996
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237378
7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane
CID 145188712
(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide
CID 16534950
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide
CID 4805082
7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
CID 7856299
N-(2,3-dichlorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 16534949
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 7856321
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
CID 51140042

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride (CID 123768598) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride is CC(C(=O)Cl)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride?
The InChIKey is AKXHSAKCCNMMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O3/c1-5(7(11)16)15-4-12-8-6(15)9(17)14(3)10(18)13(8)2/h4-5H,1-3H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride has a molecular weight of 270.68 g/mol, XLogP of -0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride is sourced from PubChem (CID 123768598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).