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

C14H12BrN3O2 — CID 84609697

IUPAC5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(-c2ncnc3[nH]cc(Br)c23)cc1OC
InChIInChI=1S/C14H12BrN3O2/c1-19-10-4-3-8(5-11(10)20-2)13-12-9(15)6-16-14(12)18-7-17-13/h3-7H,1-2H3,(H,16,17,18)
InChIKeyBCWBCOFJEXAXDO-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.40
Rot. Bonds3

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

5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 84609697) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID84609697
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(-c2ncnc3[nH]cc(Br)c23)cc1OC
InChIInChI=1S/C14H12BrN3O2/c1-19-10-4-3-8(5-11(10)20-2)13-12-9(15)6-16-14(12)18-7-17-13/h3-7H,1-2H3,(H,16,17,18)
InChIKeyBCWBCOFJEXAXDO-UHFFFAOYSA-N
XLogP3.40
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 84609697) is 5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine is COc1ccc(-c2ncnc3[nH]cc(Br)c23)cc1OC.
What is the InChIKey of 5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is BCWBCOFJEXAXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-19-10-4-3-8(5-11(10)20-2)13-12-9(15)6-16-14(12)18-7-17-13/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of 5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 334.17 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 84609697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).