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

C18H20N4O — CID 71458743

IUPACN,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
SMILESC=C(C)Cn1ccc2c(Oc3ccc(N(C)C)cc3)ncnc21
InChIInChI=1S/C18H20N4O/c1-13(2)11-22-10-9-16-17(22)19-12-20-18(16)23-15-7-5-14(6-8-15)21(3)4/h5-10,12H,1,11H2,2-4H3
InChIKeyJJQIQENPPOSNPS-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.87
Rot. Bonds5

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

N,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline (PubChem CID 71458743) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is N,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
PubChem CID71458743
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC NameN,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
SMILESC=C(C)Cn1ccc2c(Oc3ccc(N(C)C)cc3)ncnc21
InChIInChI=1S/C18H20N4O/c1-13(2)11-22-10-9-16-17(22)19-12-20-18(16)23-15-7-5-14(6-8-15)21(3)4/h5-10,12H,1,11H2,2-4H3
InChIKeyJJQIQENPPOSNPS-UHFFFAOYSA-N
XLogP3.87
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
The IUPAC name of N,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline (CID 71458743) is N,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline.
What is the SMILES notation for N,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
The canonical SMILES for N,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline is C=C(C)Cn1ccc2c(Oc3ccc(N(C)C)cc3)ncnc21.
What is the InChIKey of N,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
The InChIKey is JJQIQENPPOSNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-13(2)11-22-10-9-16-17(22)19-12-20-18(16)23-15-7-5-14(6-8-15)21(3)4/h5-10,12H,1,11H2,2-4H3.
What are the key properties of N,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline?
N,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline has a molecular weight of 308.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 71458743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).