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

C12H17N3O — CID 56745332

IUPAC1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESCC(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C12H17N3O/c1-8(16)15-6-9-5-13-11(12(2,3)4)14-10(9)7-15/h5H,6-7H2,1-4H3
InChIKeyPCJKJJRPJAKFOG-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.64
Rot. Bonds

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

1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (PubChem CID 56745332) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
PubChem CID56745332
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESCC(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C12H17N3O/c1-8(16)15-6-9-5-13-11(12(2,3)4)14-10(9)7-15/h5H,6-7H2,1-4H3
InChIKeyPCJKJJRPJAKFOG-UHFFFAOYSA-N
XLogP1.64
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (CID 56745332) is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The canonical SMILES for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is CC(=O)N1Cc2cnc(C(C)(C)C)nc2C1.
What is the InChIKey of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The InChIKey is PCJKJJRPJAKFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-8(16)15-6-9-5-13-11(12(2,3)4)14-10(9)7-15/h5H,6-7H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone has a molecular weight of 219.29 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 56745332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).