5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine

C14H12BrN3O2 — CID 84609700

IUPAC5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(OCc2ncnc3[nH]cc(Br)c23)cc1
InChIInChI=1S/C14H12BrN3O2/c1-19-9-2-4-10(5-3-9)20-7-12-13-11(15)6-16-14(13)18-8-17-12/h2-6,8H,7H2,1H3,(H,16,17,18)
InChIKeyOYAZOXVIUVQZHE-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.31
Rot. Bonds4

About 5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine

5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 84609700) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID84609700
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(OCc2ncnc3[nH]cc(Br)c23)cc1
InChIInChI=1S/C14H12BrN3O2/c1-19-9-2-4-10(5-3-9)20-7-12-13-11(15)6-16-14(13)18-8-17-12/h2-6,8H,7H2,1H3,(H,16,17,18)
InChIKeyOYAZOXVIUVQZHE-UHFFFAOYSA-N
XLogP3.31
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 84609700) is 5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine is COc1ccc(OCc2ncnc3[nH]cc(Br)c23)cc1.
What is the InChIKey of 5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is OYAZOXVIUVQZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-19-9-2-4-10(5-3-9)20-7-12-13-11(15)6-16-14(13)18-8-17-12/h2-6,8H,7H2,1H3,(H,16,17,18).
What are the key properties of 5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine?
5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 334.17 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 84609700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).