3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

C16H21N3O2 — CID 121187046

IUPAC3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CCC(=C3CC3)CC2)c(=O)c1C
InChIInChI=1S/C16H21N3O2/c1-11-12(2)17-10-19(16(11)21)9-15(20)18-7-5-14(6-8-18)13-3-4-13/h10H,3-9H2,1-2H3
InChIKeyZCVWLBGMEKOPAW-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.57
Rot. Bonds2

About 3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 121187046) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
PubChem CID121187046
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CCC(=C3CC3)CC2)c(=O)c1C
InChIInChI=1S/C16H21N3O2/c1-11-12(2)17-10-19(16(11)21)9-15(20)18-7-5-14(6-8-18)13-3-4-13/h10H,3-9H2,1-2H3
InChIKeyZCVWLBGMEKOPAW-UHFFFAOYSA-N
XLogP1.57
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (CID 121187046) is 3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC(=O)N2CCC(=C3CC3)CC2)c(=O)c1C.
What is the InChIKey of 3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is ZCVWLBGMEKOPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-12(2)17-10-19(16(11)21)9-15(20)18-7-5-14(6-8-18)13-3-4-13/h10H,3-9H2,1-2H3.
What are the key properties of 3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 287.36 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyclopropylidenepiperidin-1-yl)-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 121187046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).