6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one

C18H24N6O — CID 126630337

IUPAC6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1
InChIInChI=1S/C18H24N6O/c1-3-5-10-20-17-22-15(19)14-16(23-17)24(18(25)21-14)11-13-8-6-12(4-2)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,21,25)(H3,19,20,22,23)
InChIKeyFCFIEOWWGGXEHL-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.52
Rot. Bonds7

About 6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one (PubChem CID 126630337) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
PubChem CID126630337
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1
InChIInChI=1S/C18H24N6O/c1-3-5-10-20-17-22-15(19)14-16(23-17)24(18(25)21-14)11-13-8-6-12(4-2)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,21,25)(H3,19,20,22,23)
InChIKeyFCFIEOWWGGXEHL-UHFFFAOYSA-N
XLogP2.52
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one (CID 126630337) is 6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one?
The InChIKey is FCFIEOWWGGXEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c1-3-5-10-20-17-22-15(19)14-16(23-17)24(18(25)21-14)11-13-8-6-12(4-2)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,21,25)(H3,19,20,22,23).
What are the key properties of 6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one has a molecular weight of 340.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 126630337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).