1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one

C15H15N3O2 — CID 71805777

IUPAC1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
SMILESCC(Oc1ccccc1)C(=O)N1Cc2cncnc2C1
InChIInChI=1S/C15H15N3O2/c1-11(20-13-5-3-2-4-6-13)15(19)18-8-12-7-16-10-17-14(12)9-18/h2-7,10-11H,8-9H2,1H3
InChIKeyIAXRJIWYAGXYKR-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.79
Rot. Bonds3

About 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one

1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one (PubChem CID 71805777) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one.

Molecular Properties

Compound Name1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
PubChem CID71805777
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
SMILESCC(Oc1ccccc1)C(=O)N1Cc2cncnc2C1
InChIInChI=1S/C15H15N3O2/c1-11(20-13-5-3-2-4-6-13)15(19)18-8-12-7-16-10-17-14(12)9-18/h2-7,10-11H,8-9H2,1H3
InChIKeyIAXRJIWYAGXYKR-UHFFFAOYSA-N
XLogP1.79
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylpropan-1-one
CID 138005206
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
CID 95204599
(2S)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylbutan-1-one
CID 97354955
(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93477996
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 66262018
methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate
CID 71805783
(2R)-1-(4-methylpiperidin-1-yl)-2-phenoxypropan-1-one
CID 670229
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxybutan-1-one
CID 95198538
(2R)-2-phenoxy-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 7292366
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 71805800
methyl 1-(2-phenoxypropanoyl)piperidine-4-carboxylate
CID 3927625
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 18161263

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one?
The IUPAC name of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one (CID 71805777) is 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one.
What is the SMILES notation for 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one?
The canonical SMILES for 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one is CC(Oc1ccccc1)C(=O)N1Cc2cncnc2C1.
What is the InChIKey of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one?
The InChIKey is IAXRJIWYAGXYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-11(20-13-5-3-2-4-6-13)15(19)18-8-12-7-16-10-17-14(12)9-18/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one?
1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one has a molecular weight of 269.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one is sourced from PubChem (CID 71805777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).