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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Bromophenyl)imidazo(1,2-a)pyridine-3-methanamine
CID 2757120
3-(4-Bromophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 657827
5-[(4-Bromophenyl)methyl]-2-(o-tolyl)imidazo[4,5-c]pyridine
CID 16077340
5-[(4-Bromophenyl)methyl]-2-ethyl-imidazo[4,5-c]pyridine
CID 16077347
5-[(4-Bromophenyl)methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
CID 44427135
5-[(4-Bromophenyl)methyl]-2-(2,5-difluorophenyl)imidazo[4,5-c]pyridine
CID 44427137
5-[(4-Bromophenyl)methyl]-2-(2,3,6-trifluorophenyl)imidazo[4,5-c]pyridine
CID 44427139
5-[(4-Bromo-2-fluoro-phenyl)methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine
CID 24180481
5-[(4-Bromophenyl)methyl]-2-(2,4-difluorophenyl)imidazo[4,5-c]pyridine
CID 44427136
5-[(4-Bromophenyl)methyl]-2-(2,6-difluorophenyl)imidazo[4,5-c]pyridine
CID 44427138
2-(4-bromo-2-methylphenyl)-N-cyclohexylimidazo[1,2-a]pyrimidin-3-amine
CID 168284409
4-(4-Bromophenyl)-2-methylpyrimidine
CID 2819637

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).