2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one

C13H16N3OS+ — CID 155929442

IUPAC2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccs2)nc(C2CCC[NH2+]C2)[nH]1
InChIInChI=1S/C13H15N3OS/c17-12-7-10(11-4-2-6-18-11)15-13(16-12)9-3-1-5-14-8-9/h2,4,6-7,9,14H,1,3,5,8H2,(H,15,16,17)/p+1
InChIKeySYPJDYINOUZFIH-UHFFFAOYSA-O
MW262.36 g/mol
LogP0.94
Rot. Bonds2

About 2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one

2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 155929442) has the molecular formula C13H16N3OS+ and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID155929442
Molecular FormulaC13H16N3OS+
Molecular Weight262.36 g/mol
Exact Mass262.10
IUPAC Name2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccs2)nc(C2CCC[NH2+]C2)[nH]1
InChIInChI=1S/C13H15N3OS/c17-12-7-10(11-4-2-6-18-11)15-13(16-12)9-3-1-5-14-8-9/h2,4,6-7,9,14H,1,3,5,8H2,(H,15,16,17)/p+1
InChIKeySYPJDYINOUZFIH-UHFFFAOYSA-O
XLogP0.94
TPSA62.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-Methyl-2-(thiophen-2-YL)pyrimidin-4-OL
CID 135418928
6-{1-[(5-Cyclopentyl-2-thienyl)methyl]-4-piperidinyl}-2-methyl-4-pyrimidinol
CID 136112814
8-tert-butyl-6-oxo-N-[(thiophen-2-yl)methyl]-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 71802329
2-(1-Aminocyclopentyl)-6-(thiophen-2-yl)-3,4-dihydropyrimidin-4-one
CID 135966771
2-(1-aminocyclohexyl)-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 135966772
7-[(5-methylthiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816250
2-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136881503
tert-butyl 3-(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate
CID 139497052
2-cyclopropyl-5-fluoro-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136673207
2-Methyl-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861074
2-Methyl-6-[(3-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861094
2-[(phenylthio)methyl]-6-piperidin-3-ylpyrimidin-4(3H)-one
CID 135887649

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 155929442) is 2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one is O=c1cc(-c2cccs2)nc(C2CCC[NH2+]C2)[nH]1.
What is the InChIKey of 2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is SYPJDYINOUZFIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15N3OS/c17-12-7-10(11-4-2-6-18-11)15-13(16-12)9-3-1-5-14-8-9/h2,4,6-7,9,14H,1,3,5,8H2,(H,15,16,17)/p+1.
What are the key properties of 2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one?
2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 262.36 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-3-yl-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 155929442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).