8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione

C12H8ClIN4O2 — CID 103222502

IUPAC8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(I)c(Cl)c3)nc21
InChIInChI=1S/C12H8ClIN4O2/c1-18-10-8(11(19)17-12(18)20)15-9(16-10)5-2-3-7(14)6(13)4-5/h2-4H,1H3,(H,15,16)(H,17,19,20)
InChIKeyGLCVNJZECRWWRC-UHFFFAOYSA-N
MW402.58 g/mol
LogP1.87
Rot. Bonds1

About 8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione

8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 103222502) has the molecular formula C12H8ClIN4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione
PubChem CID103222502
Molecular FormulaC12H8ClIN4O2
Molecular Weight402.58 g/mol
Exact Mass401.94
IUPAC Name8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(I)c(Cl)c3)nc21
InChIInChI=1S/C12H8ClIN4O2/c1-18-10-8(11(19)17-12(18)20)15-9(16-10)5-2-3-7(14)6(13)4-5/h2-4H,1H3,(H,15,16)(H,17,19,20)
InChIKeyGLCVNJZECRWWRC-UHFFFAOYSA-N
XLogP1.87
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione
CID 103975199
8-(3-bromo-4-chlorophenyl)-3-methyl-7H-purine-2,6-dione
CID 103917937
8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione
CID 112688099
8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione
CID 115765308
8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione
CID 107963375
8-(furan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569089
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
2-(3-chloro-4-iodophenyl)-4-methylsulfonyl-1H-benzimidazole
CID 103222497
2-(3-chloro-4-iodophenyl)-5,6-dimethyl-1H-benzimidazole
CID 103222477
8-(2-methoxy-3-pyridinyl)-3-methyl-7H-purine-2,6-dione
CID 115925725
8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione
CID 147125697

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione (CID 103222502) is 8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(I)c(Cl)c3)nc21.
What is the InChIKey of 8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is GLCVNJZECRWWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClIN4O2/c1-18-10-8(11(19)17-12(18)20)15-9(16-10)5-2-3-7(14)6(13)4-5/h2-4H,1H3,(H,15,16)(H,17,19,20).
What are the key properties of 8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione?
8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 402.58 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 103222502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).