4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine

C6H5ClIN4+ — CID 123454821

IUPAC4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine
SMILESNc1nc(Cl)c2c(I)c[nH]c2[nH+]1
InChIInChI=1S/C6H4ClIN4/c7-4-3-2(8)1-10-5(3)12-6(9)11-4/h1H,(H3,9,10,11,12)/p+1
InChIKeyJITUVDMVAGWHEC-UHFFFAOYSA-O
MW295.49 g/mol
LogP1.22
Rot. Bonds

About 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine

4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine (PubChem CID 123454821) has the molecular formula C6H5ClIN4+ and a molecular weight of 295.49 g/mol. Its IUPAC name is 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine.

Molecular Properties

Compound Name4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine
PubChem CID123454821
Molecular FormulaC6H5ClIN4+
Molecular Weight295.49 g/mol
Exact Mass294.92
IUPAC Name4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine
SMILESNc1nc(Cl)c2c(I)c[nH]c2[nH+]1
InChIInChI=1S/C6H4ClIN4/c7-4-3-2(8)1-10-5(3)12-6(9)11-4/h1H,(H3,9,10,11,12)/p+1
InChIKeyJITUVDMVAGWHEC-UHFFFAOYSA-O
XLogP1.22
TPSA68.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine?
The IUPAC name of 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine (CID 123454821) is 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine.
What is the SMILES notation for 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine?
The canonical SMILES for 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine is Nc1nc(Cl)c2c(I)c[nH]c2[nH+]1.
What is the InChIKey of 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine?
The InChIKey is JITUVDMVAGWHEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H4ClIN4/c7-4-3-2(8)1-10-5(3)12-6(9)11-4/h1H,(H3,9,10,11,12)/p+1.
What are the key properties of 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine?
4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine has a molecular weight of 295.49 g/mol, XLogP of 1.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2-amine is sourced from PubChem (CID 123454821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).