2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

C19H23N3O2S — CID 136881503

IUPAC2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccs2)nc(C2CCCN(CC3=CCCOC3)C2)[nH]1
InChIInChI=1S/C19H23N3O2S/c23-18-10-16(17-6-3-9-25-17)20-19(21-18)15-5-1-7-22(12-15)11-14-4-2-8-24-13-14/h3-4,6,9-10,15H,1-2,5,7-8,11-13H2,(H,20,21,23)
InChIKeyRENDACYRXBFDMI-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.02
Rot. Bonds4

About 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 136881503) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID136881503
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccs2)nc(C2CCCN(CC3=CCCOC3)C2)[nH]1
InChIInChI=1S/C19H23N3O2S/c23-18-10-16(17-6-3-9-25-17)20-19(21-18)15-5-1-7-22(12-15)11-14-4-2-8-24-13-14/h3-4,6,9-10,15H,1-2,5,7-8,11-13H2,(H,20,21,23)
InChIKeyRENDACYRXBFDMI-UHFFFAOYSA-N
XLogP3.02
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 136881503) is 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is O=c1cc(-c2cccs2)nc(C2CCCN(CC3=CCCOC3)C2)[nH]1.
What is the InChIKey of 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is RENDACYRXBFDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c23-18-10-16(17-6-3-9-25-17)20-19(21-18)15-5-1-7-22(12-15)11-14-4-2-8-24-13-14/h3-4,6,9-10,15H,1-2,5,7-8,11-13H2,(H,20,21,23).
What are the key properties of 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 357.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136881503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).