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

C15H11Br2ClFN3 — CID 12069452

IUPAC4-chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Cl)c2c(C)c(C)n(-c3c(F)cc(Br)cc3Br)c2n1
InChIInChI=1S/C15H11Br2ClFN3/c1-6-7(2)22(13-10(17)4-9(16)5-11(13)19)15-12(6)14(18)20-8(3)21-15/h4-5H,1-3H3
InChIKeyPLVVJKKXWMAHGE-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.66
Rot. Bonds1

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

4-chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine (PubChem CID 12069452) has the molecular formula C15H11Br2ClFN3 and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine
PubChem CID12069452
Molecular FormulaC15H11Br2ClFN3
Molecular Weight447.53 g/mol
Exact Mass444.90
IUPAC Name4-chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Cl)c2c(C)c(C)n(-c3c(F)cc(Br)cc3Br)c2n1
InChIInChI=1S/C15H11Br2ClFN3/c1-6-7(2)22(13-10(17)4-9(16)5-11(13)19)15-12(6)14(18)20-8(3)21-15/h4-5H,1-3H3
InChIKeyPLVVJKKXWMAHGE-UHFFFAOYSA-N
XLogP5.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine (CID 12069452) is 4-chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine is Cc1nc(Cl)c2c(C)c(C)n(-c3c(F)cc(Br)cc3Br)c2n1.
What is the InChIKey of 4-chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine?
The InChIKey is PLVVJKKXWMAHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2ClFN3/c1-6-7(2)22(13-10(17)4-9(16)5-11(13)19)15-12(6)14(18)20-8(3)21-15/h4-5H,1-3H3.
What are the key properties of 4-chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine?
4-chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine has a molecular weight of 447.53 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(2,4-dibromo-6-fluorophenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 12069452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).