2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C13H9BrF3N3 — CID 114740591

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1cc(Br)ccc1-c1ncc2c(n1)CNC2
InChIInChI=1S/C13H9BrF3N3/c14-8-1-2-9(10(3-8)13(15,16)17)12-19-5-7-4-18-6-11(7)20-12/h1-3,5,18H,4,6H2
InChIKeyYDMNNMWJDAILRY-UHFFFAOYSA-N
MW344.13 g/mol
LogP3.53
Rot. Bonds1

About 2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114740591) has the molecular formula C13H9BrF3N3 and a molecular weight of 344.13 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114740591
Molecular FormulaC13H9BrF3N3
Molecular Weight344.13 g/mol
Exact Mass342.99
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1cc(Br)ccc1-c1ncc2c(n1)CNC2
InChIInChI=1S/C13H9BrF3N3/c14-8-1-2-9(10(3-8)13(15,16)17)12-19-5-7-4-18-6-11(7)20-12/h1-3,5,18H,4,6H2
InChIKeyYDMNNMWJDAILRY-UHFFFAOYSA-N
XLogP3.53
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114740591) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is FC(F)(F)c1cc(Br)ccc1-c1ncc2c(n1)CNC2.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is YDMNNMWJDAILRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N3/c14-8-1-2-9(10(3-8)13(15,16)17)12-19-5-7-4-18-6-11(7)20-12/h1-3,5,18H,4,6H2.
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 344.13 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114740591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).