4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile

C9H7F3N4 — CID 123916444

IUPAC4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile
SMILESN#Cc1nc2c(c(CC(F)(F)F)n1)CNC2
InChIInChI=1S/C9H7F3N4/c10-9(11,12)1-6-5-3-14-4-7(5)16-8(2-13)15-6/h14H,1,3-4H2
InChIKeyUCISMTWSCOZWJL-UHFFFAOYSA-N
MW228.18 g/mol
LogP1.06
Rot. Bonds1

About 4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile

4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile (PubChem CID 123916444) has the molecular formula C9H7F3N4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile
PubChem CID123916444
Molecular FormulaC9H7F3N4
Molecular Weight228.18 g/mol
Exact Mass228.06
IUPAC Name4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile
SMILESN#Cc1nc2c(c(CC(F)(F)F)n1)CNC2
InChIInChI=1S/C9H7F3N4/c10-9(11,12)1-6-5-3-14-4-7(5)16-8(2-13)15-6/h14H,1,3-4H2
InChIKeyUCISMTWSCOZWJL-UHFFFAOYSA-N
XLogP1.06
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 59777309
4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 127050019
4-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 67801147
N-[(4-ethyl-6-methyl-5-propan-2-ylpyrimidin-2-yl)methyl]-2-fluoroethanamine
CID 89938635
N-[(1R)-1-(4-ethyl-6-methyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine
CID 89938665
2-amino-N-(2,2-difluoropropyl)-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 91205316
2-[(3,3-Difluoropyrrolidin-1-yl)methyl]-4-ethyl-6-methyl-5-propan-2-ylpyrimidine
CID 117884344
2-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
CID 118902713
4-fluoro-2,7-dimethyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidine
CID 143015264
7-Fluoro-4,7-dimethyl-5,6-dihydropyrrolo[3,2-d]pyrimidine
CID 143833654
2-amino-N-(2,2-difluoropropyl)-4-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 143940675
2-fluoro-N-[[4-methyl-5,6-di(propan-2-yl)pyrimidin-2-yl]methyl]ethanamine
CID 144389801

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile (CID 123916444) is 4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile is N#Cc1nc2c(c(CC(F)(F)F)n1)CNC2.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile?
The InChIKey is UCISMTWSCOZWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4/c10-9(11,12)1-6-5-3-14-4-7(5)16-8(2-13)15-6/h14H,1,3-4H2.
What are the key properties of 4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile?
4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile has a molecular weight of 228.18 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 123916444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).