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

C9H8F3N3O — CID 134443019

IUPAC2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESCc1ncc2c(n1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C9H8F3N3O/c1-5-13-2-6-3-15(4-7(6)14-5)8(16)9(10,11)12/h2H,3-4H2,1H3
InChIKeyLWKZBJKYXNYZQN-UHFFFAOYSA-N
MW231.18 g/mol
LogP1.19
Rot. Bonds

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

2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (PubChem CID 134443019) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
PubChem CID134443019
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Name2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESCc1ncc2c(n1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C9H8F3N3O/c1-5-13-2-6-3-15(4-7(6)14-5)8(16)9(10,11)12/h2H,3-4H2,1H3
InChIKeyLWKZBJKYXNYZQN-UHFFFAOYSA-N
XLogP1.19
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (CID 134443019) is 2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is Cc1ncc2c(n1)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The InChIKey is LWKZBJKYXNYZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O/c1-5-13-2-6-3-15(4-7(6)14-5)8(16)9(10,11)12/h2H,3-4H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone has a molecular weight of 231.18 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 134443019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).