2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one

C18H23N5O2 — CID 141092815

IUPAC2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one
SMILESCCCCCCOc1ccc(Cn2c(N)nc(=O)c3[nH]cnc32)cc1
InChIInChI=1S/C18H23N5O2/c1-2-3-4-5-10-25-14-8-6-13(7-9-14)11-23-16-15(20-12-21-16)17(24)22-18(23)19/h6-9,12H,2-5,10-11H2,1H3,(H,20,21)(H2,19,22,24)
InChIKeyWEVYQHXBKBYOMI-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.71
Rot. Bonds8

About 2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one

2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one (PubChem CID 141092815) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one.

Molecular Properties

Compound Name2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one
PubChem CID141092815
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one
SMILESCCCCCCOc1ccc(Cn2c(N)nc(=O)c3[nH]cnc32)cc1
InChIInChI=1S/C18H23N5O2/c1-2-3-4-5-10-25-14-8-6-13(7-9-14)11-23-16-15(20-12-21-16)17(24)22-18(23)19/h6-9,12H,2-5,10-11H2,1H3,(H,20,21)(H2,19,22,24)
InChIKeyWEVYQHXBKBYOMI-UHFFFAOYSA-N
XLogP2.71
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162196378
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-decoxyphenyl)methanamine
CID 55187501
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
4-(2-heptoxyethoxy)aniline
CID 43366149
1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione
CID 101399407
1,4-dipentoxybenzene
CID 18314717
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
6-[3-(4-hexoxyphenyl)propoxy]hexan-1-amine
CID 158087179
1-methoxy-4-tetradecoxybenzene
CID 91712423

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one?
The IUPAC name of 2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one (CID 141092815) is 2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one.
What is the SMILES notation for 2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one?
The canonical SMILES for 2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one is CCCCCCOc1ccc(Cn2c(N)nc(=O)c3[nH]cnc32)cc1.
What is the InChIKey of 2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one?
The InChIKey is WEVYQHXBKBYOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-2-3-4-5-10-25-14-8-6-13(7-9-14)11-23-16-15(20-12-21-16)17(24)22-18(23)19/h6-9,12H,2-5,10-11H2,1H3,(H,20,21)(H2,19,22,24).
What are the key properties of 2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one?
2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one has a molecular weight of 341.42 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-hexoxyphenyl)methyl]-7H-purin-6-one is sourced from PubChem (CID 141092815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).