3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one

C19H21N3O — CID 68716684

IUPAC3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one
SMILESCc1nc(-c2ccccc2)ncc1C=CC(=O)N1CCCCC1
InChIInChI=1S/C19H21N3O/c1-15-17(10-11-18(23)22-12-6-3-7-13-22)14-20-19(21-15)16-8-4-2-5-9-16/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3
InChIKeyVCJBLIUUAWGTHD-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.48
Rot. Bonds3

About 3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one

3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 68716684) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one
PubChem CID68716684
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one
SMILESCc1nc(-c2ccccc2)ncc1C=CC(=O)N1CCCCC1
InChIInChI=1S/C19H21N3O/c1-15-17(10-11-18(23)22-12-6-3-7-13-22)14-20-19(21-15)16-8-4-2-5-9-16/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3
InChIKeyVCJBLIUUAWGTHD-UHFFFAOYSA-N
XLogP3.48
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.48
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-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one (CID 68716684) is 3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one is Cc1nc(-c2ccccc2)ncc1C=CC(=O)N1CCCCC1.
What is the InChIKey of 3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is VCJBLIUUAWGTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-15-17(10-11-18(23)22-12-6-3-7-13-22)14-20-19(21-15)16-8-4-2-5-9-16/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3.
What are the key properties of 3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one?
3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 307.40 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 68716684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).