[2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate

C15H13N3O2 — CID 156771348

IUPAC[2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1ncnc2c1ccn2C
InChIInChI=1S/C15H13N3O2/c1-10(19)20-13-6-4-3-5-11(13)14-12-7-8-18(2)15(12)17-9-16-14/h3-9H,1-2H3
InChIKeyVDMAXKSWDBRXOJ-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.56
Rot. Bonds2

About [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate

[2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate (PubChem CID 156771348) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate
PubChem CID156771348
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name[2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1ncnc2c1ccn2C
InChIInChI=1S/C15H13N3O2/c1-10(19)20-13-6-4-3-5-11(13)14-12-7-8-18(2)15(12)17-9-16-14/h3-9H,1-2H3
InChIKeyVDMAXKSWDBRXOJ-UHFFFAOYSA-N
XLogP2.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate?
The IUPAC name of [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate (CID 156771348) is [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate.
What is the SMILES notation for [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate?
The canonical SMILES for [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate is CC(=O)Oc1ccccc1-c1ncnc2c1ccn2C.
What is the InChIKey of [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate?
The InChIKey is VDMAXKSWDBRXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-10(19)20-13-6-4-3-5-11(13)14-12-7-8-18(2)15(12)17-9-16-14/h3-9H,1-2H3.
What are the key properties of [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate?
[2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate has a molecular weight of 267.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate is sourced from PubChem (CID 156771348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).