8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione

C12H17ClN4O2 — CID 102549471

IUPAC8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2c1nc(C(C)Cl)n2C
InChIInChI=1S/C12H17ClN4O2/c1-6(2)5-17-10-8(11(18)15-12(17)19)16(4)9(14-10)7(3)13/h6-7H,5H2,1-4H3,(H,15,18,19)
InChIKeyRTZZHRNDGBXXFF-UHFFFAOYSA-N
MW284.75 g/mol
LogP1.38
Rot. Bonds3

About 8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione

8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 102549471) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is 8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione
PubChem CID102549471
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC Name8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2c1nc(C(C)Cl)n2C
InChIInChI=1S/C12H17ClN4O2/c1-6(2)5-17-10-8(11(18)15-12(17)19)16(4)9(14-10)7(3)13/h6-7H,5H2,1-4H3,(H,15,18,19)
InChIKeyRTZZHRNDGBXXFF-UHFFFAOYSA-N
XLogP1.38
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione
CID 82464143
8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione
CID 82463947
3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione
CID 123864477
8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 82465354
8-amino-3-ethyl-7-methylpurine-2,6-dione
CID 82463984
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316
8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 70148556
8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione
CID 171772607
8-[5-(2-bromophenyl)furan-2-yl]-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 3922051
8-(4-ethylphenyl)-7-(2-methoxyethyl)-3-(2-methylpropyl)purine-2,6-dione
CID 17407526
8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4974402
8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 839599

Frequently Asked Questions

What is the IUPAC name of 8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione (CID 102549471) is 8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(=O)[nH]c(=O)c2c1nc(C(C)Cl)n2C.
What is the InChIKey of 8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is RTZZHRNDGBXXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-6(2)5-17-10-8(11(18)15-12(17)19)16(4)9(14-10)7(3)13/h6-7H,5H2,1-4H3,(H,15,18,19).
What are the key properties of 8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione?
8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 284.75 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 102549471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).