8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride

C12H10Cl2N4O — CID 3059916

IUPAC8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride
SMILESCOc1cc(Cl)ccc1-c1nc2ncncc2[nH]1.Cl
InChIInChI=1S/C12H9ClN4O.ClH/c1-18-10-4-7(13)2-3-8(10)11-16-9-5-14-6-15-12(9)17-11;/h2-6H,1H3,(H,14,15,16,17);1H
InChIKeyQZYLHJCHCZGIJP-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.10
Rot. Bonds2

About 8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride

8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride (PubChem CID 3059916) has the molecular formula C12H10Cl2N4O and a molecular weight of 297.15 g/mol. Its IUPAC name is 8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride.

Molecular Properties

Compound Name8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride
PubChem CID3059916
Molecular FormulaC12H10Cl2N4O
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride
SMILESCOc1cc(Cl)ccc1-c1nc2ncncc2[nH]1.Cl
InChIInChI=1S/C12H9ClN4O.ClH/c1-18-10-4-7(13)2-3-8(10)11-16-9-5-14-6-15-12(9)17-11;/h2-6H,1H3,(H,14,15,16,17);1H
InChIKeyQZYLHJCHCZGIJP-UHFFFAOYSA-N
XLogP3.10
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride?
The IUPAC name of 8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride (CID 3059916) is 8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride.
What is the SMILES notation for 8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride?
The canonical SMILES for 8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride is COc1cc(Cl)ccc1-c1nc2ncncc2[nH]1.Cl.
What is the InChIKey of 8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride?
The InChIKey is QZYLHJCHCZGIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O.ClH/c1-18-10-4-7(13)2-3-8(10)11-16-9-5-14-6-15-12(9)17-11;/h2-6H,1H3,(H,14,15,16,17);1H.
What are the key properties of 8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride?
8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride has a molecular weight of 297.15 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-methoxyphenyl)-7H-purine;hydrochloride is sourced from PubChem (CID 3059916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).