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

C13H11BrFN3 — CID 114740177

IUPAC2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1nc(-c2ccc(F)c(Br)c2)nc2c1CNC2
InChIInChI=1S/C13H11BrFN3/c1-7-9-5-16-6-12(9)18-13(17-7)8-2-3-11(15)10(14)4-8/h2-4,16H,5-6H2,1H3
InChIKeyCXYBUERPUZNGMR-UHFFFAOYSA-N
MW308.15 g/mol
LogP2.96
Rot. Bonds1

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

2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114740177) has the molecular formula C13H11BrFN3 and a molecular weight of 308.15 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114740177
Molecular FormulaC13H11BrFN3
Molecular Weight308.15 g/mol
Exact Mass307.01
IUPAC Name2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1nc(-c2ccc(F)c(Br)c2)nc2c1CNC2
InChIInChI=1S/C13H11BrFN3/c1-7-9-5-16-6-12(9)18-13(17-7)8-2-3-11(15)10(14)4-8/h2-4,16H,5-6H2,1H3
InChIKeyCXYBUERPUZNGMR-UHFFFAOYSA-N
XLogP2.96
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluoro-3-methylphenyl)-4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737805
2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740114
2-(3-fluoro-5-methylphenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740173
2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114743063
2-(5-bromo-3-pyridinyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740096
2-(3,5-dimethoxyphenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 103400082
2-(3,4-difluorophenyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739867
N-[[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]cyclopropanamine
CID 82790078
2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740085
2-(3-bromophenyl)-4-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742183
2-[2-(3-bromo-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 82789431
4-methyl-2-(4-methylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737647

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114740177) is 2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is Cc1nc(-c2ccc(F)c(Br)c2)nc2c1CNC2.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is CXYBUERPUZNGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3/c1-7-9-5-16-6-12(9)18-13(17-7)8-2-3-11(15)10(14)4-8/h2-4,16H,5-6H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 308.15 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114740177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).