2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate

C16H16FN5O4 — CID 4979738

IUPAC2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate
SMILESCn1c(=O)c2[nH]c(NCCOC(=O)c3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C16H16FN5O4/c1-21-12-11(13(23)22(2)16(21)25)19-15(20-12)18-7-8-26-14(24)9-3-5-10(17)6-4-9/h3-6H,7-8H2,1-2H3,(H2,18,19,20)
InChIKeyNJAWKRLDVRXORR-UHFFFAOYSA-N
MW361.33 g/mol
LogP0.37
Rot. Bonds5

About 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate

2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate (PubChem CID 4979738) has the molecular formula C16H16FN5O4 and a molecular weight of 361.33 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate
PubChem CID4979738
Molecular FormulaC16H16FN5O4
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate
SMILESCn1c(=O)c2[nH]c(NCCOC(=O)c3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C16H16FN5O4/c1-21-12-11(13(23)22(2)16(21)25)19-15(20-12)18-7-8-26-14(24)9-3-5-10(17)6-4-9/h3-6H,7-8H2,1-2H3,(H2,18,19,20)
InChIKeyNJAWKRLDVRXORR-UHFFFAOYSA-N
XLogP0.37
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate (CID 4979738) is 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate is Cn1c(=O)c2[nH]c(NCCOC(=O)c3ccc(F)cc3)nc2n(C)c1=O.
What is the InChIKey of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate?
The InChIKey is NJAWKRLDVRXORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O4/c1-21-12-11(13(23)22(2)16(21)25)19-15(20-12)18-7-8-26-14(24)9-3-5-10(17)6-4-9/h3-6H,7-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate?
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate has a molecular weight of 361.33 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate is sourced from PubChem (CID 4979738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).