2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone

C17H17N3O3 — CID 125017528

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1cccc2c1OCCO2)N1CCC[C@H]1c1ccncn1
InChIInChI=1S/C17H17N3O3/c21-17(12-3-1-5-15-16(12)23-10-9-22-15)20-8-2-4-14(20)13-6-7-18-11-19-13/h1,3,5-7,11,14H,2,4,8-10H2/t14-/m0/s1
InChIKeyXHZZZDHELAVLSD-AWEZNQCLSA-N
MW311.34 g/mol
LogP2.23
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 125017528) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone
PubChem CID125017528
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1cccc2c1OCCO2)N1CCC[C@H]1c1ccncn1
InChIInChI=1S/C17H17N3O3/c21-17(12-3-1-5-15-16(12)23-10-9-22-15)20-8-2-4-14(20)13-6-7-18-11-19-13/h1,3,5-7,11,14H,2,4,8-10H2/t14-/m0/s1
InChIKeyXHZZZDHELAVLSD-AWEZNQCLSA-N
XLogP2.23
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]-quinolin-5-ylmethanone
CID 124946102
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
CID 167936088
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43614573
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61408827
[2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55187995
cyclobutyl-[(2S)-2-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 95730645
(3-methyl-2-pyridinyl)-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone
CID 124953337
1,6-dimethyl-3-(2-pyrimidin-4-ylpyrrolidine-1-carbonyl)pyridin-2-one
CID 110118870
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 60955013
[2-(3-bromopropyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80675959
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione
CID 90363740
2,3-dihydro-1H-inden-5-yl-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone
CID 110114784

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone (CID 125017528) is 2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone is O=C(c1cccc2c1OCCO2)N1CCC[C@H]1c1ccncn1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone?
The InChIKey is XHZZZDHELAVLSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-17(12-3-1-5-15-16(12)23-10-9-22-15)20-8-2-4-14(20)13-6-7-18-11-19-13/h1,3,5-7,11,14H,2,4,8-10H2/t14-/m0/s1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone has a molecular weight of 311.34 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 125017528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).