2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine

C13H13IN6 — CID 114783435

IUPAC2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine
SMILESCCNc1nc(Nc2ccc(I)cc2)c2[nH]cnc2n1
InChIInChI=1S/C13H13IN6/c1-2-15-13-19-11-10(16-7-17-11)12(20-13)18-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H3,15,16,17,18,19,20)
InChIKeyMDXVBMZWVOAEIY-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.13
Rot. Bonds4

About 2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine

2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine (PubChem CID 114783435) has the molecular formula C13H13IN6 and a molecular weight of 380.19 g/mol. Its IUPAC name is 2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine
PubChem CID114783435
Molecular FormulaC13H13IN6
Molecular Weight380.19 g/mol
Exact Mass380.02
IUPAC Name2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine
SMILESCCNc1nc(Nc2ccc(I)cc2)c2[nH]cnc2n1
InChIInChI=1S/C13H13IN6/c1-2-15-13-19-11-10(16-7-17-11)12(20-13)18-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H3,15,16,17,18,19,20)
InChIKeyMDXVBMZWVOAEIY-UHFFFAOYSA-N
XLogP3.13
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-ethyl-6-N-(4-fluorophenyl)-7H-purine-2,6-diamine
CID 114783490
2-N-ethyl-6-N-(4-methylphenyl)-7H-purine-2,6-diamine
CID 114783532
2-N-ethyl-6-N-(4-ethylphenyl)-7H-purine-2,6-diamine
CID 114783510
2-N-ethyl-6-N-(3-iodophenyl)-7H-purine-2,6-diamine
CID 114783438
2-N-ethyl-6-N-(1-methylpyrazol-4-yl)-7H-purine-2,6-diamine
CID 114785632
6-N-(2-chloro-4-fluorophenyl)-2-N-ethyl-7H-purine-2,6-diamine
CID 114783285
6-N-(3-bromo-2-methylphenyl)-2-N-ethyl-7H-purine-2,6-diamine
CID 107638678
2-N-ethyl-6-N-(2-fluoro-5-methylphenyl)-7H-purine-2,6-diamine
CID 114783352
2-N-ethyl-6-N-(2-ethylbutyl)-7H-purine-2,6-diamine
CID 114786528
2-N-ethyl-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
CID 114783696
2-N-ethyl-6-N-octyl-7H-purine-2,6-diamine
CID 114785797
2-N-ethyl-6-N-(2-methylpentan-2-yl)-7H-purine-2,6-diamine
CID 114786320

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine (CID 114783435) is 2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine is CCNc1nc(Nc2ccc(I)cc2)c2[nH]cnc2n1.
What is the InChIKey of 2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine?
The InChIKey is MDXVBMZWVOAEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN6/c1-2-15-13-19-11-10(16-7-17-11)12(20-13)18-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H3,15,16,17,18,19,20).
What are the key properties of 2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine?
2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine has a molecular weight of 380.19 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-6-N-(4-iodophenyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 114783435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).