1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one

C16H21N3O2 — CID 131683948

IUPAC1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one
SMILESC=CCOC1CC2CC1CN2C(=O)CCc1cncnc1
InChIInChI=1S/C16H21N3O2/c1-2-5-21-15-7-14-6-13(15)10-19(14)16(20)4-3-12-8-17-11-18-9-12/h2,8-9,11,13-15H,1,3-7,10H2
InChIKeyUJAQMBANYSTXIL-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.60
Rot. Bonds6

About 1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one

1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one (PubChem CID 131683948) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one.

Molecular Properties

Compound Name1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one
PubChem CID131683948
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one
SMILESC=CCOC1CC2CC1CN2C(=O)CCc1cncnc1
InChIInChI=1S/C16H21N3O2/c1-2-5-21-15-7-14-6-13(15)10-19(14)16(20)4-3-12-8-17-11-18-9-12/h2,8-9,11,13-15H,1,3-7,10H2
InChIKeyUJAQMBANYSTXIL-UHFFFAOYSA-N
XLogP1.60
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 131684268
3-hydroxy-1-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
CID 98779521
(3-hydroxycyclobutyl)-[5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 131691328
4-oxo-4-[(1S,4R,5R)-5-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]butanoic acid
CID 98779519
1-[(3S,3aS,7aR)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131682134
1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131688189
1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-3-pyrimidin-5-ylpropan-1-one
CID 131683664
1-[7-(2-methylpropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131683938
5-methyl-2-(3-pyrimidin-5-ylpropanoyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131682883
3-pyrimidin-5-ylpropanamide
CID 91363418
3-[(1S,4R,5R)-5-(pyridin-3-ylmethoxy)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzonitrile
CID 124784272
1-[(3aR,7S,7aS)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131683667

Frequently Asked Questions

What is the IUPAC name of 1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one?
The IUPAC name of 1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one (CID 131683948) is 1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one.
What is the SMILES notation for 1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one?
The canonical SMILES for 1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one is C=CCOC1CC2CC1CN2C(=O)CCc1cncnc1.
What is the InChIKey of 1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one?
The InChIKey is UJAQMBANYSTXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-5-21-15-7-14-6-13(15)10-19(14)16(20)4-3-12-8-17-11-18-9-12/h2,8-9,11,13-15H,1,3-7,10H2.
What are the key properties of 1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one?
1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one has a molecular weight of 287.36 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)-3-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 131683948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).