7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione

C9H11ClN4O2 — CID 1882

IUPAC7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCl)n(C)c1=O
InChIInChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
InChIKeyQCIARNIKNKKHFH-UHFFFAOYSA-N
MW242.67 g/mol
LogP-0.33
Rot. Bonds2

About 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione

7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 1882) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID1882
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCl)n(C)c1=O
InChIInChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
InChIKeyQCIARNIKNKKHFH-UHFFFAOYSA-N
XLogP-0.33
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Caffeine
CID 2519
Theobromine
CID 5429
Paraxanthine
CID 4687
7-Methylxanthine
CID 68374
Pentoxifylline
CID 4740
Proxyphylline
CID 4977
Enprofylline
CID 1676
Propentofylline
CID 4938
Etofylline
CID 1892
Denbufylline
CID 2984
3-Isobutyl-1-methylxanthine
CID 3758
Pentifylline
CID 70569

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione (CID 1882) is 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCCl)n(C)c1=O.
What is the InChIKey of 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is QCIARNIKNKKHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3.
What are the key properties of 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione?
7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 242.67 g/mol, XLogP of -0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).