N-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine

C15H17N5O2 — CID 2155096

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine
SMILESCCOc1cc(CNc2ncnc3nc[nH]c23)ccc1OC
InChIInChI=1S/C15H17N5O2/c1-3-22-12-6-10(4-5-11(12)21-2)7-16-14-13-15(18-8-17-13)20-9-19-14/h4-6,8-9H,3,7H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyYLBYZKGMRMSTFR-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.37
Rot. Bonds6

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine

N-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine (PubChem CID 2155096) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine
PubChem CID2155096
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine
SMILESCCOc1cc(CNc2ncnc3nc[nH]c23)ccc1OC
InChIInChI=1S/C15H17N5O2/c1-3-22-12-6-10(4-5-11(12)21-2)7-16-14-13-15(18-8-17-13)20-9-19-14/h4-6,8-9H,3,7H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyYLBYZKGMRMSTFR-UHFFFAOYSA-N
XLogP2.37
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine (CID 2155096) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine is CCOc1cc(CNc2ncnc3nc[nH]c23)ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine?
The InChIKey is YLBYZKGMRMSTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-3-22-12-6-10(4-5-11(12)21-2)7-16-14-13-15(18-8-17-13)20-9-19-14/h4-6,8-9H,3,7H2,1-2H3,(H2,16,17,18,19,20).
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine has a molecular weight of 299.33 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 2155096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).