1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one

C19H21N3O3 — CID 178137392

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(c2cncnc2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21N3O3/c23-17(14-1-2-18-19(9-14)25-8-7-24-18)4-6-22-5-3-15(12-22)16-10-20-13-21-11-16/h1-2,9-11,13,15H,3-8,12H2
InChIKeyOYJONYMSAUMVDU-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.31
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 178137392) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one
PubChem CID178137392
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(c2cncnc2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21N3O3/c23-17(14-1-2-18-19(9-14)25-8-7-24-18)4-6-22-5-3-15(12-22)16-10-20-13-21-11-16/h1-2,9-11,13,15H,3-8,12H2
InChIKeyOYJONYMSAUMVDU-UHFFFAOYSA-N
XLogP2.31
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one
CID 178137482
1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137455
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 731793
7-[3-[3-(4-fluorophenyl)pyrrolidin-1-yl]propanoyl]-2,3-dihydrochromen-4-one
CID 178137479
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137267
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 178137053
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one
CID 3843306
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride
CID 53313539
1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137195
1-(6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-2-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137256
(NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine
CID 7367290

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one (CID 178137392) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one is O=C(CCN1CCC(c2cncnc2)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is OYJONYMSAUMVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-17(14-1-2-18-19(9-14)25-8-7-24-18)4-6-22-5-3-15(12-22)16-10-20-13-21-11-16/h1-2,9-11,13,15H,3-8,12H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 339.40 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 178137392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).