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

C16H12BrClF3N3 — CID 59845599

IUPAC7-[2-bromo-4-(trifluoromethyl)phenyl]-4-chloro-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Cl)c2c(C)c(C)n(-c3ccc(C(F)(F)F)cc3Br)c2n1
InChIInChI=1S/C16H12BrClF3N3/c1-7-8(2)24(15-13(7)14(18)22-9(3)23-15)12-5-4-10(6-11(12)17)16(19,20)21/h4-6H,1-3H3
InChIKeyWBQYWVNYPCPIJD-UHFFFAOYSA-N
MW418.64 g/mol
LogP5.78
Rot. Bonds1

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

7-[2-bromo-4-(trifluoromethyl)phenyl]-4-chloro-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine (PubChem CID 59845599) has the molecular formula C16H12BrClF3N3 and a molecular weight of 418.64 g/mol. Its IUPAC name is 7-[2-bromo-4-(trifluoromethyl)phenyl]-4-chloro-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[2-bromo-4-(trifluoromethyl)phenyl]-4-chloro-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine
PubChem CID59845599
Molecular FormulaC16H12BrClF3N3
Molecular Weight418.64 g/mol
Exact Mass416.99
IUPAC Name7-[2-bromo-4-(trifluoromethyl)phenyl]-4-chloro-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Cl)c2c(C)c(C)n(-c3ccc(C(F)(F)F)cc3Br)c2n1
InChIInChI=1S/C16H12BrClF3N3/c1-7-8(2)24(15-13(7)14(18)22-9(3)23-15)12-5-4-10(6-11(12)17)16(19,20)21/h4-6H,1-3H3
InChIKeyWBQYWVNYPCPIJD-UHFFFAOYSA-N
XLogP5.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-bromo-4-(trifluoromethyl)phenyl]-4-chloro-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[2-bromo-4-(trifluoromethyl)phenyl]-4-chloro-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine (CID 59845599) is 7-[2-bromo-4-(trifluoromethyl)phenyl]-4-chloro-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[2-bromo-4-(trifluoromethyl)phenyl]-4-chloro-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[2-bromo-4-(trifluoromethyl)phenyl]-4-chloro-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine is Cc1nc(Cl)c2c(C)c(C)n(-c3ccc(C(F)(F)F)cc3Br)c2n1.
What is the InChIKey of 7-[2-bromo-4-(trifluoromethyl)phenyl]-4-chloro-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine?
The InChIKey is WBQYWVNYPCPIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF3N3/c1-7-8(2)24(15-13(7)14(18)22-9(3)23-15)12-5-4-10(6-11(12)17)16(19,20)21/h4-6H,1-3H3.
What are the key properties of 7-[2-bromo-4-(trifluoromethyl)phenyl]-4-chloro-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine?
7-[2-bromo-4-(trifluoromethyl)phenyl]-4-chloro-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine has a molecular weight of 418.64 g/mol, XLogP of 5.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-bromo-4-(trifluoromethyl)phenyl]-4-chloro-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 59845599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).