2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole

C13H12N6O2 — CID 137117817

IUPAC2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole
SMILES[C-]#[N+]c1nnc(-c2c[nH]c3ncnc(OCC(C)C)c23)o1
InChIInChI=1S/C13H12N6O2/c1-7(2)5-20-12-9-8(4-15-10(9)16-6-17-12)11-18-19-13(14-3)21-11/h4,6-7H,5H2,1-2H3,(H,15,16,17)
InChIKeyGJURCZUBQQLUSJ-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.59
Rot. Bonds4

About 2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole

2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole (PubChem CID 137117817) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole
PubChem CID137117817
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole
SMILES[C-]#[N+]c1nnc(-c2c[nH]c3ncnc(OCC(C)C)c23)o1
InChIInChI=1S/C13H12N6O2/c1-7(2)5-20-12-9-8(4-15-10(9)16-6-17-12)11-18-19-13(14-3)21-11/h4,6-7H,5H2,1-2H3,(H,15,16,17)
InChIKeyGJURCZUBQQLUSJ-UHFFFAOYSA-N
XLogP2.59
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole (CID 137117817) is 2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole is [C-]#[N+]c1nnc(-c2c[nH]c3ncnc(OCC(C)C)c23)o1.
What is the InChIKey of 2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole?
The InChIKey is GJURCZUBQQLUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-7(2)5-20-12-9-8(4-15-10(9)16-6-17-12)11-18-19-13(14-3)21-11/h4,6-7H,5H2,1-2H3,(H,15,16,17).
What are the key properties of 2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole?
2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole has a molecular weight of 284.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-5-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 137117817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).