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'}

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Related Compounds

8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 43591219
8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 107323631
8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethyl-7H-purine-2,6-dione
CID 6928527
8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 61167628
8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61023544
1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione
CID 30049858
8-[2-(dimethylamino)propylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61043557
8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493329
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547
1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione
CID 1493334
[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3-hydroxypropyl] 4-phenylmethoxybenzoate
CID 70482088
8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493345

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).