[(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone

C13H15N3O — CID 97414988

IUPAC[(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
SMILESO=C([C@@H]1CC=CCC1)N1Cc2cncnc2C1
InChIInChI=1S/C13H15N3O/c17-13(10-4-2-1-3-5-10)16-7-11-6-14-9-15-12(11)8-16/h1-2,6,9-10H,3-5,7-8H2/t10-/m1/s1
InChIKeyMTKYBEIELAXOII-SNVBAGLBSA-N
MW229.28 g/mol
LogP1.68
Rot. Bonds1

About [(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone

[(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (PubChem CID 97414988) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
PubChem CID97414988
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name[(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
SMILESO=C([C@@H]1CC=CCC1)N1Cc2cncnc2C1
InChIInChI=1S/C13H15N3O/c17-13(10-4-2-1-3-5-10)16-7-11-6-14-9-15-12(11)8-16/h1-2,6,9-10H,3-5,7-8H2/t10-/m1/s1
InChIKeyMTKYBEIELAXOII-SNVBAGLBSA-N
XLogP1.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-acetyl-2-tert-butyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56745332
2,2-dimethyl-1-(5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)propan-1-one
CID 71805746
3-phenyl-1-(5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)propan-1-one
CID 71805759
cyclohex-3-en-1-yl(7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)methanone
CID 72719435
1-(5,7-Dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)ethan-1-one
CID 277271
2-(4-Methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 52952667
2-Cyclopent-2-en-1-yl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 53613316
4,4,4-trifluoro-1-(5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)butan-1-one
CID 90587238
2,2,3,3,4,4,4-heptafluoro-1-(5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)butan-1-one
CID 90587244
2,2,2-trifluoro-1-(5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)ethanone
CID 90587260
2,2,3,3,3-pentafluoro-1-(5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)propan-1-one
CID 90587295
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 95337043

Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (CID 97414988) is [(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone is O=C([C@@H]1CC=CCC1)N1Cc2cncnc2C1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The InChIKey is MTKYBEIELAXOII-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15N3O/c17-13(10-4-2-1-3-5-10)16-7-11-6-14-9-15-12(11)8-16/h1-2,6,9-10H,3-5,7-8H2/t10-/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
[(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone has a molecular weight of 229.28 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 97414988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).