9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione

C14H11ClFN5O4 — CID 8522662

IUPAC9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione
SMILESCn1c(=O)c2nc([N+](=O)[O-])n(Cc3c(F)cccc3Cl)c2n(C)c1=O
InChIInChI=1S/C14H11ClFN5O4/c1-18-11-10(12(22)19(2)14(18)23)17-13(21(24)25)20(11)6-7-8(15)4-3-5-9(7)16/h3-5H,6H2,1-2H3
InChIKeyXEIKFSISQZKAMD-UHFFFAOYSA-N
MW367.72 g/mol
LogP1.18
Rot. Bonds3

About 9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione

9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione (PubChem CID 8522662) has the molecular formula C14H11ClFN5O4 and a molecular weight of 367.72 g/mol. Its IUPAC name is 9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione.

Molecular Properties

Compound Name9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione
PubChem CID8522662
Molecular FormulaC14H11ClFN5O4
Molecular Weight367.72 g/mol
Exact Mass367.05
IUPAC Name9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione
SMILESCn1c(=O)c2nc([N+](=O)[O-])n(Cc3c(F)cccc3Cl)c2n(C)c1=O
InChIInChI=1S/C14H11ClFN5O4/c1-18-11-10(12(22)19(2)14(18)23)17-13(21(24)25)20(11)6-7-8(15)4-3-5-9(7)16/h3-5H,6H2,1-2H3
InChIKeyXEIKFSISQZKAMD-UHFFFAOYSA-N
XLogP1.18
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.72
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 39533757
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059
7-[(2-chloro-6-fluorophenyl)methyl]-8-(4-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 4539202
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione
CID 9358629
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 126476368
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 22331701
N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide
CID 43814404
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione
CID 71029713
4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile
CID 2948513
2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4870493
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 3408644

Frequently Asked Questions

What is the IUPAC name of 9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione?
The IUPAC name of 9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione (CID 8522662) is 9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione.
What is the SMILES notation for 9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione?
The canonical SMILES for 9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione is Cn1c(=O)c2nc([N+](=O)[O-])n(Cc3c(F)cccc3Cl)c2n(C)c1=O.
What is the InChIKey of 9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione?
The InChIKey is XEIKFSISQZKAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN5O4/c1-18-11-10(12(22)19(2)14(18)23)17-13(21(24)25)20(11)6-7-8(15)4-3-5-9(7)16/h3-5H,6H2,1-2H3.
What are the key properties of 9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione?
9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione has a molecular weight of 367.72 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-nitropurine-2,6-dione is sourced from PubChem (CID 8522662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).