3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one

C12H17N3O — CID 129188438

IUPAC3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one
SMILESO=C(C=CN1CCCCC1)N1C=NC=CC1
InChIInChI=1S/C12H17N3O/c16-12(15-9-4-6-13-11-15)5-10-14-7-2-1-3-8-14/h4-6,10-11H,1-3,7-9H2
InChIKeyFOYUKHHXPICZNL-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.37
Rot. Bonds2

About 3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one

3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one (PubChem CID 129188438) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one
PubChem CID129188438
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one
SMILESO=C(C=CN1CCCCC1)N1C=NC=CC1
InChIInChI=1S/C12H17N3O/c16-12(15-9-4-6-13-11-15)5-10-14-7-2-1-3-8-14/h4-6,10-11H,1-3,7-9H2
InChIKeyFOYUKHHXPICZNL-UHFFFAOYSA-N
XLogP1.37
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one?
The IUPAC name of 3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one (CID 129188438) is 3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one?
The canonical SMILES for 3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one is O=C(C=CN1CCCCC1)N1C=NC=CC1.
What is the InChIKey of 3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one?
The InChIKey is FOYUKHHXPICZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c16-12(15-9-4-6-13-11-15)5-10-14-7-2-1-3-8-14/h4-6,10-11H,1-3,7-9H2.
What are the key properties of 3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one?
3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one has a molecular weight of 219.29 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-yl-1-(4H-pyrimidin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 129188438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).