6-[(3-chlorophenyl)methoxy]-7H-purine

C12H9ClN4O — CID 146314029

IUPAC6-[(3-chlorophenyl)methoxy]-7H-purine
SMILESClc1cccc(COc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H9ClN4O/c13-9-3-1-2-8(4-9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)
InChIKeyLNRHVBRKSFFLMP-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.59
Rot. Bonds3

About 6-[(3-chlorophenyl)methoxy]-7H-purine

6-[(3-chlorophenyl)methoxy]-7H-purine (PubChem CID 146314029) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methoxy]-7H-purine.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methoxy]-7H-purine
PubChem CID146314029
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name6-[(3-chlorophenyl)methoxy]-7H-purine
SMILESClc1cccc(COc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H9ClN4O/c13-9-3-1-2-8(4-9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)
InChIKeyLNRHVBRKSFFLMP-UHFFFAOYSA-N
XLogP2.59
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methoxy]-7H-purine?
The IUPAC name of 6-[(3-chlorophenyl)methoxy]-7H-purine (CID 146314029) is 6-[(3-chlorophenyl)methoxy]-7H-purine.
What is the SMILES notation for 6-[(3-chlorophenyl)methoxy]-7H-purine?
The canonical SMILES for 6-[(3-chlorophenyl)methoxy]-7H-purine is Clc1cccc(COc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 6-[(3-chlorophenyl)methoxy]-7H-purine?
The InChIKey is LNRHVBRKSFFLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c13-9-3-1-2-8(4-9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17).
What are the key properties of 6-[(3-chlorophenyl)methoxy]-7H-purine?
6-[(3-chlorophenyl)methoxy]-7H-purine has a molecular weight of 260.68 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methoxy]-7H-purine is sourced from PubChem (CID 146314029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).