N-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine

C7H7IN4 — CID 163817545

IUPACN-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine
SMILESC=NC1=NC=NC2NC=C(I)C12
InChIInChI=1S/C7H7IN4/c1-9-6-5-4(8)2-10-7(5)12-3-11-6/h2-3,5,7,10H,1H2
InChIKeyNSPQJVNTXVTDCQ-UHFFFAOYSA-N
MW274.07 g/mol
LogP0.95
Rot. Bonds

About N-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine

N-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine (PubChem CID 163817545) has the molecular formula C7H7IN4 and a molecular weight of 274.07 g/mol. Its IUPAC name is N-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine.

Molecular Properties

Compound NameN-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine
PubChem CID163817545
Molecular FormulaC7H7IN4
Molecular Weight274.07 g/mol
Exact Mass273.97
IUPAC NameN-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine
SMILESC=NC1=NC=NC2NC=C(I)C12
InChIInChI=1S/C7H7IN4/c1-9-6-5-4(8)2-10-7(5)12-3-11-6/h2-3,5,7,10H,1H2
InChIKeyNSPQJVNTXVTDCQ-UHFFFAOYSA-N
XLogP0.95
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine?
The IUPAC name of N-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine (CID 163817545) is N-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine.
What is the SMILES notation for N-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine?
The canonical SMILES for N-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine is C=NC1=NC=NC2NC=C(I)C12.
What is the InChIKey of N-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine?
The InChIKey is NSPQJVNTXVTDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN4/c1-9-6-5-4(8)2-10-7(5)12-3-11-6/h2-3,5,7,10H,1H2.
What are the key properties of N-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine?
N-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine has a molecular weight of 274.07 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-iodo-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yl)methanimine is sourced from PubChem (CID 163817545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).