5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde

C12H12ClN3O2 — CID 145365126

IUPAC5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
SMILESCc1cn(C2CCC(C=O)O2)c2ncnc(Cl)c12
InChIInChI=1S/C12H12ClN3O2/c1-7-4-16(9-3-2-8(5-17)18-9)12-10(7)11(13)14-6-15-12/h4-6,8-9H,2-3H2,1H3
InChIKeySCFGFYQIBLYBNH-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.27
Rot. Bonds2

About 5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde

5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde (PubChem CID 145365126) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
PubChem CID145365126
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
SMILESCc1cn(C2CCC(C=O)O2)c2ncnc(Cl)c12
InChIInChI=1S/C12H12ClN3O2/c1-7-4-16(9-3-2-8(5-17)18-9)12-10(7)11(13)14-6-15-12/h4-6,8-9H,2-3H2,1H3
InChIKeySCFGFYQIBLYBNH-UHFFFAOYSA-N
XLogP2.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
The IUPAC name of 5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde (CID 145365126) is 5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde.
What is the SMILES notation for 5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
The canonical SMILES for 5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde is Cc1cn(C2CCC(C=O)O2)c2ncnc(Cl)c12.
What is the InChIKey of 5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
The InChIKey is SCFGFYQIBLYBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-7-4-16(9-3-2-8(5-17)18-9)12-10(7)11(13)14-6-15-12/h4-6,8-9H,2-3H2,1H3.
What are the key properties of 5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde?
5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde has a molecular weight of 265.70 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde is sourced from PubChem (CID 145365126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).