3-(chloromethyl)-7-methylpurine-2,6-dione

C7H7ClN4O2 — CID 150670928

IUPAC3-(chloromethyl)-7-methylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2CCl
InChIInChI=1S/C7H7ClN4O2/c1-11-3-9-5-4(11)6(13)10-7(14)12(5)2-8/h3H,2H2,1H3,(H,10,13,14)
InChIKeyJFVZEJFXRXYJOM-UHFFFAOYSA-N
MW214.61 g/mol
LogP-0.38
Rot. Bonds1

About 3-(chloromethyl)-7-methylpurine-2,6-dione

3-(chloromethyl)-7-methylpurine-2,6-dione (PubChem CID 150670928) has the molecular formula C7H7ClN4O2 and a molecular weight of 214.61 g/mol. Its IUPAC name is 3-(chloromethyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-(chloromethyl)-7-methylpurine-2,6-dione
PubChem CID150670928
Molecular FormulaC7H7ClN4O2
Molecular Weight214.61 g/mol
Exact Mass214.03
IUPAC Name3-(chloromethyl)-7-methylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2CCl
InChIInChI=1S/C7H7ClN4O2/c1-11-3-9-5-4(11)6(13)10-7(14)12(5)2-8/h3H,2H2,1H3,(H,10,13,14)
InChIKeyJFVZEJFXRXYJOM-UHFFFAOYSA-N
XLogP-0.38
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 5-0.38
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

CID 70394706
CID 70394706
3-(3-hydroxybutyl)-7-methylpurine-2,6-dione
CID 163944099
3-(ethylaminomethyl)-7-methylpurine-2,6-dione
CID 172774633
7-methyl-3-[5-(2-methyl-1,3-dioxolan-2-yl)pentyl]purine-2,6-dione
CID 159580194
sodium;3,7-dimethylpurine-2,6-dione;acetate
CID 23689356
3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate
CID 87299220
7-(3-aminopropyl)-3-ethylpurine-2,6-dione
CID 82465591
7-[1-(dimethylamino)ethyl]-3-propylpurine-2,6-dione
CID 66709883
1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
CID 14416834
7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465650
7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465652
6-amino-5-(methylamino)-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one;7-methyl-3-(2-methylpropyl)-2-sulfanylidenepurin-6-one
CID 161006299

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-7-methylpurine-2,6-dione?
The IUPAC name of 3-(chloromethyl)-7-methylpurine-2,6-dione (CID 150670928) is 3-(chloromethyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-(chloromethyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 3-(chloromethyl)-7-methylpurine-2,6-dione is Cn1cnc2c1c(=O)[nH]c(=O)n2CCl.
What is the InChIKey of 3-(chloromethyl)-7-methylpurine-2,6-dione?
The InChIKey is JFVZEJFXRXYJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O2/c1-11-3-9-5-4(11)6(13)10-7(14)12(5)2-8/h3H,2H2,1H3,(H,10,13,14).
What are the key properties of 3-(chloromethyl)-7-methylpurine-2,6-dione?
3-(chloromethyl)-7-methylpurine-2,6-dione has a molecular weight of 214.61 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 150670928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).