2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine

C14H12FN5O3 — CID 58818821

IUPAC2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine
SMILESCn1cnc2c(OCCc3ccc([N+](=O)[O-])cc3)nc(F)nc21
InChIInChI=1S/C14H12FN5O3/c1-19-8-16-11-12(19)17-14(15)18-13(11)23-7-6-9-2-4-10(5-3-9)20(21)22/h2-5,8H,6-7H2,1H3
InChIKeyVHABPEVGLQIWEY-UHFFFAOYSA-N
MW317.28 g/mol
LogP2.03
Rot. Bonds5

About 2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine

2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine (PubChem CID 58818821) has the molecular formula C14H12FN5O3 and a molecular weight of 317.28 g/mol. Its IUPAC name is 2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine.

Molecular Properties

Compound Name2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine
PubChem CID58818821
Molecular FormulaC14H12FN5O3
Molecular Weight317.28 g/mol
Exact Mass317.09
IUPAC Name2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine
SMILESCn1cnc2c(OCCc3ccc([N+](=O)[O-])cc3)nc(F)nc21
InChIInChI=1S/C14H12FN5O3/c1-19-8-16-11-12(19)17-14(15)18-13(11)23-7-6-9-2-4-10(5-3-9)20(21)22/h2-5,8H,6-7H2,1H3
InChIKeyVHABPEVGLQIWEY-UHFFFAOYSA-N
XLogP2.03
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 59080300
[(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate
CID 177245730
9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine
CID 160602471
2-fluoro-6-[2-(4-nitrophenyl)ethoxy]-8-phenyl-7H-purine
CID 142256526
N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide
CID 136711696
2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium
CID 153365640
[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
CID 159247213
N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 107042182
4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole
CID 116805115
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
CID 131885644
2-[2-(4-nitrophenyl)ethoxy]pyridine
CID 70249907
1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
CID 64764022

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine?
The IUPAC name of 2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine (CID 58818821) is 2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine.
What is the SMILES notation for 2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine?
The canonical SMILES for 2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine is Cn1cnc2c(OCCc3ccc([N+](=O)[O-])cc3)nc(F)nc21.
What is the InChIKey of 2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine?
The InChIKey is VHABPEVGLQIWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O3/c1-19-8-16-11-12(19)17-14(15)18-13(11)23-7-6-9-2-4-10(5-3-9)20(21)22/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine?
2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine has a molecular weight of 317.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine is sourced from PubChem (CID 58818821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).