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

C16H11Br2ClF3N3 — CID 15907882

IUPAC4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Cl)c2c(C)c(C)n(-c3c(Br)cc(C(F)(F)F)cc3Br)c2n1
InChIInChI=1S/C16H11Br2ClF3N3/c1-6-7(2)25(15-12(6)14(19)23-8(3)24-15)13-10(17)4-9(5-11(13)18)16(20,21)22/h4-5H,1-3H3
InChIKeyOWXCZHOPALTVFE-UHFFFAOYSA-N
MW497.54 g/mol
LogP6.54
Rot. Bonds1

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

4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine (PubChem CID 15907882) has the molecular formula C16H11Br2ClF3N3 and a molecular weight of 497.54 g/mol. Its IUPAC name is 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine
PubChem CID15907882
Molecular FormulaC16H11Br2ClF3N3
Molecular Weight497.54 g/mol
Exact Mass494.90
IUPAC Name4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Cl)c2c(C)c(C)n(-c3c(Br)cc(C(F)(F)F)cc3Br)c2n1
InChIInChI=1S/C16H11Br2ClF3N3/c1-6-7(2)25(15-12(6)14(19)23-8(3)24-15)13-10(17)4-9(5-11(13)18)16(20,21)22/h4-5H,1-3H3
InChIKeyOWXCZHOPALTVFE-UHFFFAOYSA-N
XLogP6.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine (CID 15907882) is 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine is Cc1nc(Cl)c2c(C)c(C)n(-c3c(Br)cc(C(F)(F)F)cc3Br)c2n1.
What is the InChIKey of 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine?
The InChIKey is OWXCZHOPALTVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2ClF3N3/c1-6-7(2)25(15-12(6)14(19)23-8(3)24-15)13-10(17)4-9(5-11(13)18)16(20,21)22/h4-5H,1-3H3.
What are the key properties of 4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine?
4-chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine has a molecular weight of 497.54 g/mol, XLogP of 6.54, 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]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 15907882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).