3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C19H23N5O3 — CID 109030478

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNc1ccc2c(c1)OCCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H23N5O3/c25-18(23-8-10-24(11-9-23)19-21-5-1-6-22-19)4-7-20-15-2-3-16-17(14-15)27-13-12-26-16/h1-3,5-6,14,20H,4,7-13H2
InChIKeyLJADEXZWCWYIHX-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.40
Rot. Bonds5

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

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 109030478) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID109030478
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNc1ccc2c(c1)OCCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H23N5O3/c25-18(23-8-10-24(11-9-23)19-21-5-1-6-22-19)4-7-20-15-2-3-16-17(14-15)27-13-12-26-16/h1-3,5-6,14,20H,4,7-13H2
InChIKeyLJADEXZWCWYIHX-UHFFFAOYSA-N
XLogP1.40
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013384
3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030474
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029504
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030451
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 24560890
ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate
CID 109030481
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004883
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647571
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-one
CID 133285473

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 109030478) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCNc1ccc2c(c1)OCCO2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is LJADEXZWCWYIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c25-18(23-8-10-24(11-9-23)19-21-5-1-6-22-19)4-7-20-15-2-3-16-17(14-15)27-13-12-26-16/h1-3,5-6,14,20H,4,7-13H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 369.43 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 109030478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).