4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine

C15H9Br2ClF3N3 — CID 12069468

IUPAC4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Cl)c2c(C)cn(-c3c(Br)cc(C(F)(F)F)cc3Br)c2n1
InChIInChI=1S/C15H9Br2ClF3N3/c1-6-5-24(14-11(6)13(18)22-7(2)23-14)12-9(16)3-8(4-10(12)17)15(19,20)21/h3-5H,1-2H3
InChIKeyHHQMCOIDZFOWNS-UHFFFAOYSA-N
MW483.51 g/mol
LogP6.23
Rot. Bonds1

About 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine

4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine (PubChem CID 12069468) has the molecular formula C15H9Br2ClF3N3 and a molecular weight of 483.51 g/mol. Its IUPAC name is 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine
PubChem CID12069468
Molecular FormulaC15H9Br2ClF3N3
Molecular Weight483.51 g/mol
Exact Mass480.88
IUPAC Name4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Cl)c2c(C)cn(-c3c(Br)cc(C(F)(F)F)cc3Br)c2n1
InChIInChI=1S/C15H9Br2ClF3N3/c1-6-5-24(14-11(6)13(18)22-7(2)23-14)12-9(16)3-8(4-10(12)17)15(19,20)21/h3-5H,1-2H3
InChIKeyHHQMCOIDZFOWNS-UHFFFAOYSA-N
XLogP6.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Bromo-4-isopropyl-phenyl)-4-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 10644018
1-(2-Bromo-4-isopropylphenyl)-6-chloro-4-methyl-7-azaindole
CID 10666432
1-(2-Bromo-4-isopropylphenyl)-6-chloro-3-cyano-4-methyl-7-azaindole
CID 10739049
1-(2-Bromo-4-isopropyl-phenyl)-4-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridine
CID 10832559
4-Chloro-7-mesityl-2,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 10780536
1-(2-Bromo-4-isopropyl-phenyl)-4-methyl-1H-pyrrolo[2,3-b]pyridine
CID 10758707
7-benzyl-4-chloro-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 86267274
1-[1-[2-Bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
CID 11691447
4-Chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine
CID 12069452
4-chloro-2,5,6-trimethyl-7-(2,6-dibromo-4-trifluoromethylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 15907882
7-(2-bromo-4-trifluoromethylphenyl)-4-chloro-2,5,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 59845599
1-[2-Bromo-4-(trifluoromethyl)phenyl]-4-[4-(isocyanomethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine
CID 60035370

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine (CID 12069468) is 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine is Cc1nc(Cl)c2c(C)cn(-c3c(Br)cc(C(F)(F)F)cc3Br)c2n1.
What is the InChIKey of 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine?
The InChIKey is HHQMCOIDZFOWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2ClF3N3/c1-6-5-24(14-11(6)13(18)22-7(2)23-14)12-9(16)3-8(4-10(12)17)15(19,20)21/h3-5H,1-2H3.
What are the key properties of 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine?
4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine has a molecular weight of 483.51 g/mol, XLogP of 6.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 12069468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).