2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate

C11H11Cl2N3O3 — CID 14116872

IUPAC2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1ccc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C11H11Cl2N3O3/c1-7(17)19-5-4-18-6-16-3-2-8-9(12)14-11(13)15-10(8)16/h2-3H,4-6H2,1H3
InChIKeyATERVKPNFRFKQS-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.28
Rot. Bonds5

About 2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate

2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate (PubChem CID 14116872) has the molecular formula C11H11Cl2N3O3 and a molecular weight of 304.13 g/mol. Its IUPAC name is 2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate
PubChem CID14116872
Molecular FormulaC11H11Cl2N3O3
Molecular Weight304.13 g/mol
Exact Mass303.02
IUPAC Name2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1ccc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C11H11Cl2N3O3/c1-7(17)19-5-4-18-6-16-3-2-8-9(12)14-11(13)15-10(8)16/h2-3H,4-6H2,1H3
InChIKeyATERVKPNFRFKQS-UHFFFAOYSA-N
XLogP2.28
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate (CID 14116872) is 2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate is CC(=O)OCCOCn1ccc2c(Cl)nc(Cl)nc21.
What is the InChIKey of 2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate?
The InChIKey is ATERVKPNFRFKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O3/c1-7(17)19-5-4-18-6-16-3-2-8-9(12)14-11(13)15-10(8)16/h2-3H,4-6H2,1H3.
What are the key properties of 2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate?
2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate has a molecular weight of 304.13 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate is sourced from PubChem (CID 14116872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).