4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C13H12FN3 — CID 83850243

IUPAC4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1cc(-c2ncnc3c2CNC3)ccc1F
InChIInChI=1S/C13H12FN3/c1-8-4-9(2-3-11(8)14)13-10-5-15-6-12(10)16-7-17-13/h2-4,7,15H,5-6H2,1H3
InChIKeyVNUAUSPEOZHWTM-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.19
Rot. Bonds1

About 4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 83850243) has the molecular formula C13H12FN3 and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID83850243
Molecular FormulaC13H12FN3
Molecular Weight229.26 g/mol
Exact Mass229.10
IUPAC Name4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1cc(-c2ncnc3c2CNC3)ccc1F
InChIInChI=1S/C13H12FN3/c1-8-4-9(2-3-11(8)14)13-10-5-15-6-12(10)16-7-17-13/h2-4,7,15H,5-6H2,1H3
InChIKeyVNUAUSPEOZHWTM-UHFFFAOYSA-N
XLogP2.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluoro-3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c][1,2]oxazole
CID 83849274
2-(4-fluoro-3-methylphenyl)-4-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737805
4-(4-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 82043853
2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740177
2-(4-fluoro-3-methylphenyl)-4-phenyl-1,3,5-triazine
CID 174842436
2-(4-fluoro-3-methylphenyl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742912
4-(2,3,4-trifluorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 81223655
2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482811
3-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 96599766
3-(4-fluoro-3-methylphenyl)-1H-indazole
CID 82073034
[3-(4-fluoro-3-methylphenyl)pyrazin-2-yl]hydrazine
CID 112559565
2-methyl-4-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 83850042

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 83850243) is 4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is Cc1cc(-c2ncnc3c2CNC3)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is VNUAUSPEOZHWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3/c1-8-4-9(2-3-11(8)14)13-10-5-15-6-12(10)16-7-17-13/h2-4,7,15H,5-6H2,1H3.
What are the key properties of 4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 229.26 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 83850243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).