3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide

C15H15FN6O3 — CID 141079807

IUPAC3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide
SMILESNNC(=O)CCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]cnc21
InChIInChI=1S/C15H15FN6O3/c16-10-4-2-1-3-9(10)7-22-14(24)12-13(19-8-18-12)21(15(22)25)6-5-11(23)20-17/h1-4,8H,5-7,17H2,(H,18,19)(H,20,23)
InChIKeyJIJYQAHPMFRMET-UHFFFAOYSA-N
MW346.32 g/mol
LogP-0.55
Rot. Bonds5

About 3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide

3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide (PubChem CID 141079807) has the molecular formula C15H15FN6O3 and a molecular weight of 346.32 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide.

Molecular Properties

Compound Name3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide
PubChem CID141079807
Molecular FormulaC15H15FN6O3
Molecular Weight346.32 g/mol
Exact Mass346.12
IUPAC Name3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide
SMILESNNC(=O)CCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]cnc21
InChIInChI=1S/C15H15FN6O3/c16-10-4-2-1-3-9(10)7-22-14(24)12-13(19-8-18-12)21(15(22)25)6-5-11(23)20-17/h1-4,8H,5-7,17H2,(H,18,19)(H,20,23)
InChIKeyJIJYQAHPMFRMET-UHFFFAOYSA-N
XLogP-0.55
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 141307151
1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione
CID 141079792
4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid
CID 10074423
6-amino-3-[(2-fluorophenyl)methyl]-1-propyl-5-(2,2,2-trifluoroacetyl)pyrimidine-2,4-dione
CID 2418817
8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115638
N-(2-fluorophenyl)-4-hydrazinyl-4-oxobutanamide
CID 91820804
1-[(4-methylphenyl)methyl]-3-propyl-7H-purine-2,6-dione
CID 101399407
methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate
CID 11755954
5-acetyl-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 80642970
1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 942638
8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115099
3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
CID 165435259

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide (CID 141079807) is 3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide is NNC(=O)CCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]cnc21.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide?
The InChIKey is JIJYQAHPMFRMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6O3/c16-10-4-2-1-3-9(10)7-22-14(24)12-13(19-8-18-12)21(15(22)25)6-5-11(23)20-17/h1-4,8H,5-7,17H2,(H,18,19)(H,20,23).
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide?
3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide has a molecular weight of 346.32 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide is sourced from PubChem (CID 141079807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).