8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione

C17H19IN4O2 — CID 11123022

IUPAC8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(I)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C17H19IN4O2/c1-3-9-21-15-13(16(23)22(10-4-2)17(21)24)19-14(20-15)11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyVLLKJIKOSLBVIW-UHFFFAOYSA-N
MW438.27 g/mol
LogP2.98
Rot. Bonds5

About 8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione

8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11123022) has the molecular formula C17H19IN4O2 and a molecular weight of 438.27 g/mol. Its IUPAC name is 8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11123022
Molecular FormulaC17H19IN4O2
Molecular Weight438.27 g/mol
Exact Mass438.06
IUPAC Name8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(I)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C17H19IN4O2/c1-3-9-21-15-13(16(23)22(10-4-2)17(21)24)19-14(20-15)11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyVLLKJIKOSLBVIW-UHFFFAOYSA-N
XLogP2.98
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione (CID 11123022) is 8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(I)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is VLLKJIKOSLBVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN4O2/c1-3-9-21-15-13(16(23)22(10-4-2)17(21)24)19-14(20-15)11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione?
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 438.27 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11123022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).