5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine

C13H9BrClN3 — CID 84605228

IUPAC5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1ccccc1-c1ncnc2[nH]c(Cl)c(Br)c12
InChIInChI=1S/C13H9BrClN3/c1-7-4-2-3-5-8(7)11-9-10(14)12(15)18-13(9)17-6-16-11/h2-6H,1H3,(H,16,17,18)
InChIKeyOBTQGJVLIZDSFH-UHFFFAOYSA-N
MW322.59 g/mol
LogP4.35
Rot. Bonds1

About 5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine

5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 84605228) has the molecular formula C13H9BrClN3 and a molecular weight of 322.59 g/mol. Its IUPAC name is 5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID84605228
Molecular FormulaC13H9BrClN3
Molecular Weight322.59 g/mol
Exact Mass320.97
IUPAC Name5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1ccccc1-c1ncnc2[nH]c(Cl)c(Br)c12
InChIInChI=1S/C13H9BrClN3/c1-7-4-2-3-5-8(7)11-9-10(14)12(15)18-13(9)17-6-16-11/h2-6H,1H3,(H,16,17,18)
InChIKeyOBTQGJVLIZDSFH-UHFFFAOYSA-N
XLogP4.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 84605228) is 5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine is Cc1ccccc1-c1ncnc2[nH]c(Cl)c(Br)c12.
What is the InChIKey of 5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is OBTQGJVLIZDSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3/c1-7-4-2-3-5-8(7)11-9-10(14)12(15)18-13(9)17-6-16-11/h2-6H,1H3,(H,16,17,18).
What are the key properties of 5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 322.59 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-4-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 84605228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).