6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine

C15H15ClN4O — CID 22143694

IUPAC6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine
SMILESCCc1nc2c(Cl)ncnc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C15H15ClN4O/c1-3-12-19-13-14(16)17-9-18-15(13)20(12)8-10-4-6-11(21-2)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyRLBNOURGXLBWKX-UHFFFAOYSA-N
MW302.77 g/mol
LogP3.10
Rot. Bonds4

About 6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine

6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine (PubChem CID 22143694) has the molecular formula C15H15ClN4O and a molecular weight of 302.77 g/mol. Its IUPAC name is 6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine.

Molecular Properties

Compound Name6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine
PubChem CID22143694
Molecular FormulaC15H15ClN4O
Molecular Weight302.77 g/mol
Exact Mass302.09
IUPAC Name6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine
SMILESCCc1nc2c(Cl)ncnc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C15H15ClN4O/c1-3-12-19-13-14(16)17-9-18-15(13)20(12)8-10-4-6-11(21-2)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyRLBNOURGXLBWKX-UHFFFAOYSA-N
XLogP3.10
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine?
The IUPAC name of 6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine (CID 22143694) is 6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine.
What is the SMILES notation for 6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine?
The canonical SMILES for 6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine is CCc1nc2c(Cl)ncnc2n1Cc1ccc(OC)cc1.
What is the InChIKey of 6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine?
The InChIKey is RLBNOURGXLBWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O/c1-3-12-19-13-14(16)17-9-18-15(13)20(12)8-10-4-6-11(21-2)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine?
6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine has a molecular weight of 302.77 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine is sourced from PubChem (CID 22143694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).