2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one

C18H21N3O2S — CID 135485476

IUPAC2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
SMILESCC1CCCCN1C(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C18H21N3O2S/c1-13-7-5-6-10-21(13)17(23)12-24-18-19-15(11-16(22)20-18)14-8-3-2-4-9-14/h2-4,8-9,11,13H,5-7,10,12H2,1H3,(H,19,20,22)
InChIKeyILZQJTDKIRMNMZ-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.93
Rot. Bonds4

About 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one

2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135485476) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
PubChem CID135485476
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
SMILESCC1CCCCN1C(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C18H21N3O2S/c1-13-7-5-6-10-21(13)17(23)12-24-18-19-15(11-16(22)20-18)14-8-3-2-4-9-14/h2-4,8-9,11,13H,5-7,10,12H2,1H3,(H,19,20,22)
InChIKeyILZQJTDKIRMNMZ-UHFFFAOYSA-N
XLogP2.93
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-[(4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135405931
2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 135525771
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 2942184
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((4-hydroxy-6-methylpyrimidin-2-yl)thio)ethanone
CID 135408403
5-(1-Butyl-2-oxo-1,2-dihydro-pyridin-4-ylmethyl)-2-(8-phenyl-octylsulfanyl)-1H-pyrimidin-4-one
CID 18470251
2-(ethylthio)-6-phenyl-1H-pyrimidin-4-one
CID 135406353
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-(4-hydroxy-pyrimidin-2-ylsulfanyl)-ethanone
CID 1166770
N-tert-butyl-2-[ethyl-[(5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetamide
CID 2467500
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 2999100
3-Benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3245315
N-benzyl-2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3311767
(2Z)-N-ethyl-4-oxo-2-(phenylimino)-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 3415787

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one (CID 135485476) is 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one is CC1CCCCN1C(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is ILZQJTDKIRMNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-7-5-6-10-21(13)17(23)12-24-18-19-15(11-16(22)20-18)14-8-3-2-4-9-14/h2-4,8-9,11,13H,5-7,10,12H2,1H3,(H,19,20,22).
What are the key properties of 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 343.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135485476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).