2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one

C16H19N3OS — CID 135887649

IUPAC2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one
SMILESO=c1cc(C2CCCNC2)nc(CSc2ccccc2)[nH]1
InChIInChI=1S/C16H19N3OS/c20-16-9-14(12-5-4-8-17-10-12)18-15(19-16)11-21-13-6-2-1-3-7-13/h1-3,6-7,9,12,17H,4-5,8,10-11H2,(H,18,19,20)
InChIKeyQDKFJSMIMVKGLG-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.53
Rot. Bonds4

About 2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one

2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one (PubChem CID 135887649) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one
PubChem CID135887649
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one
SMILESO=c1cc(C2CCCNC2)nc(CSc2ccccc2)[nH]1
InChIInChI=1S/C16H19N3OS/c20-16-9-14(12-5-4-8-17-10-12)18-15(19-16)11-21-13-6-2-1-3-7-13/h1-3,6-7,9,12,17H,4-5,8,10-11H2,(H,18,19,20)
InChIKeyQDKFJSMIMVKGLG-UHFFFAOYSA-N
XLogP2.53
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one (CID 135887649) is 2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one is O=c1cc(C2CCCNC2)nc(CSc2ccccc2)[nH]1.
What is the InChIKey of 2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one?
The InChIKey is QDKFJSMIMVKGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c20-16-9-14(12-5-4-8-17-10-12)18-15(19-16)11-21-13-6-2-1-3-7-13/h1-3,6-7,9,12,17H,4-5,8,10-11H2,(H,18,19,20).
What are the key properties of 2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one?
2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one has a molecular weight of 301.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)-4-piperidin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135887649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).