2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone

C12H14F3N3O2 — CID 118236749

IUPAC2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone
SMILESCC(C)COc1ncnc2c1N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C12H14F3N3O2/c1-7(2)5-20-10-9-8(16-6-17-10)3-4-18(9)11(19)12(13,14)15/h6-7H,3-5H2,1-2H3
InChIKeyZZKCPLVTGDRDQS-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.96
Rot. Bonds3

About 2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone

2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone (PubChem CID 118236749) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone
PubChem CID118236749
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone
SMILESCC(C)COc1ncnc2c1N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C12H14F3N3O2/c1-7(2)5-20-10-9-8(16-6-17-10)3-4-18(9)11(19)12(13,14)15/h6-7H,3-5H2,1-2H3
InChIKeyZZKCPLVTGDRDQS-UHFFFAOYSA-N
XLogP1.96
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone with MolForge

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Related Compounds

2-cyclopropyl-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 124856133
1-(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)-2-methoxyethanone
CID 91815903
2-Cyclopropyl-1-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)ethanone
CID 91815907
1-(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 119100453
Ethyl 3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidine-1-carboxylate
CID 121017696
1-(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)-3-methylbut-2-en-1-one
CID 121017717
1-(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 121017727
2-cyclopropyl-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 124856132
ethyl (3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 124891806
ethyl (3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 124891807
1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 124892609
1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 124892610

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone (CID 118236749) is 2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone is CC(C)COc1ncnc2c1N(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone?
The InChIKey is ZZKCPLVTGDRDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-7(2)5-20-10-9-8(16-6-17-10)3-4-18(9)11(19)12(13,14)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone?
2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone has a molecular weight of 289.26 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(2-methylpropoxy)-6,7-dihydropyrrolo[3,2-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 118236749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).