4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one

C20H19ClN4O2S — CID 155217234

IUPAC4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccncc2)nc(C2CCN(S(=O)c3ccccc3)CC2)c1Cl
InChIInChI=1S/C20H19ClN4O2S/c21-17-18(23-19(24-20(17)26)15-6-10-22-11-7-15)14-8-12-25(13-9-14)28(27)16-4-2-1-3-5-16/h1-7,10-11,14H,8-9,12-13H2,(H,23,24,26)
InChIKeyTXQCUFZPRZSSRW-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.39
Rot. Bonds4

About 4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one

4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 155217234) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID155217234
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccncc2)nc(C2CCN(S(=O)c3ccccc3)CC2)c1Cl
InChIInChI=1S/C20H19ClN4O2S/c21-17-18(23-19(24-20(17)26)15-6-10-22-11-7-15)14-8-12-25(13-9-14)28(27)16-4-2-1-3-5-16/h1-7,10-11,14H,8-9,12-13H2,(H,23,24,26)
InChIKeyTXQCUFZPRZSSRW-UHFFFAOYSA-N
XLogP3.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one (CID 155217234) is 4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccncc2)nc(C2CCN(S(=O)c3ccccc3)CC2)c1Cl.
What is the InChIKey of 4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is TXQCUFZPRZSSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c21-17-18(23-19(24-20(17)26)15-6-10-22-11-7-15)14-8-12-25(13-9-14)28(27)16-4-2-1-3-5-16/h1-7,10-11,14H,8-9,12-13H2,(H,23,24,26).
What are the key properties of 4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one?
4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 414.92 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfinyl)piperidin-4-yl]-5-chloro-2-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 155217234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).