4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline

C16H16N4O — CID 71460563

IUPAC4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
SMILESC=C(C)Cn1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIInChI=1S/C16H16N4O/c1-11(2)9-20-8-7-14-15(20)18-10-19-16(14)21-13-5-3-12(17)4-6-13/h3-8,10H,1,9,17H2,2H3
InChIKeyBLDUMKPPHUDUMO-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.38
Rot. Bonds4

About 4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline

4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline (PubChem CID 71460563) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline.

Molecular Properties

Compound Name4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
PubChem CID71460563
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
SMILESC=C(C)Cn1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIInChI=1S/C16H16N4O/c1-11(2)9-20-8-7-14-15(20)18-10-19-16(14)21-13-5-3-12(17)4-6-13/h3-8,10H,1,9,17H2,2H3
InChIKeyBLDUMKPPHUDUMO-UHFFFAOYSA-N
XLogP3.38
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
The IUPAC name of 4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline (CID 71460563) is 4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline.
What is the SMILES notation for 4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
The canonical SMILES for 4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline is C=C(C)Cn1ccc2c(Oc3ccc(N)cc3)ncnc21.
What is the InChIKey of 4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
The InChIKey is BLDUMKPPHUDUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-11(2)9-20-8-7-14-15(20)18-10-19-16(14)21-13-5-3-12(17)4-6-13/h3-8,10H,1,9,17H2,2H3.
What are the key properties of 4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline has a molecular weight of 280.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 71460563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).