2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide

C17H17FN6O5 — CID 3318547

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide
SMILESCn1c(=O)c2c(ncn2CC(=O)NNC(=O)COc2cccc(F)c2)n(C)c1=O
InChIInChI=1S/C17H17FN6O5/c1-22-15-14(16(27)23(2)17(22)28)24(9-19-15)7-12(25)20-21-13(26)8-29-11-5-3-4-10(18)6-11/h3-6,9H,7-8H2,1-2H3,(H,20,25)(H,21,26)
InChIKeyVUDBACITHHARMS-UHFFFAOYSA-N
MW404.36 g/mol
LogP-1.20
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide (PubChem CID 3318547) has the molecular formula C17H17FN6O5 and a molecular weight of 404.36 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide
PubChem CID3318547
Molecular FormulaC17H17FN6O5
Molecular Weight404.36 g/mol
Exact Mass404.12
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide
SMILESCn1c(=O)c2c(ncn2CC(=O)NNC(=O)COc2cccc(F)c2)n(C)c1=O
InChIInChI=1S/C17H17FN6O5/c1-22-15-14(16(27)23(2)17(22)28)24(9-19-15)7-12(25)20-21-13(26)8-29-11-5-3-4-10(18)6-11/h3-6,9H,7-8H2,1-2H3,(H,20,25)(H,21,26)
InChIKeyVUDBACITHHARMS-UHFFFAOYSA-N
XLogP-1.20
TPSA129.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide (CID 3318547) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide is Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)COc2cccc(F)c2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide?
The InChIKey is VUDBACITHHARMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O5/c1-22-15-14(16(27)23(2)17(22)28)24(9-19-15)7-12(25)20-21-13(26)8-29-11-5-3-4-10(18)6-11/h3-6,9H,7-8H2,1-2H3,(H,20,25)(H,21,26).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide has a molecular weight of 404.36 g/mol, XLogP of -1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-[2-(3-fluorophenoxy)acetyl]acetohydrazide is sourced from PubChem (CID 3318547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).