2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

C7H3Cl2N3O — CID 118796249

IUPAC2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESO=Cc1c[nH]c2nc(Cl)nc(Cl)c12
InChIInChI=1S/C7H3Cl2N3O/c8-5-4-3(2-13)1-10-6(4)12-7(9)11-5/h1-2H,(H,10,11,12)
InChIKeyPEXLLWSAFWLAEU-UHFFFAOYSA-N
MW216.03 g/mol
LogP2.08
Rot. Bonds1

About 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (PubChem CID 118796249) has the molecular formula C7H3Cl2N3O and a molecular weight of 216.03 g/mol. Its IUPAC name is 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
PubChem CID118796249
Molecular FormulaC7H3Cl2N3O
Molecular Weight216.03 g/mol
Exact Mass214.97
IUPAC Name2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESO=Cc1c[nH]c2nc(Cl)nc(Cl)c12
InChIInChI=1S/C7H3Cl2N3O/c8-5-4-3(2-13)1-10-6(4)12-7(9)11-5/h1-2H,(H,10,11,12)
InChIKeyPEXLLWSAFWLAEU-UHFFFAOYSA-N
XLogP2.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.03
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The IUPAC name of 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (CID 118796249) is 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is O=Cc1c[nH]c2nc(Cl)nc(Cl)c12.
What is the InChIKey of 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The InChIKey is PEXLLWSAFWLAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2N3O/c8-5-4-3(2-13)1-10-6(4)12-7(9)11-5/h1-2H,(H,10,11,12).
What are the key properties of 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde has a molecular weight of 216.03 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 118796249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).