2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

C17H20N4OS — CID 851620

IUPAC2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C17H20N4OS/c1-14-7-8-18-17(19-14)23-13-16(22)21-11-9-20(10-12-21)15-5-3-2-4-6-15/h2-8H,9-13H2,1H3
InChIKeyZVELGKPYLDKGEC-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.23
Rot. Bonds4

About 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone

2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 851620) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID851620
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C17H20N4OS/c1-14-7-8-18-17(19-14)23-13-16(22)21-11-9-20(10-12-21)15-5-3-2-4-6-15/h2-8H,9-13H2,1H3
InChIKeyZVELGKPYLDKGEC-UHFFFAOYSA-N
XLogP2.23
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2(3H)-Thiazolone, 3,4-diMethyl-5-[2-[[4-(1-piperazinyl)phenyl]aMino]-4-pyriMidinyl]-
CID 11257553
2-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 25005631
2-[(2R)-4-(3-fluorophenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 25005985
2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 25005986
N-(4-{3-[(4-methylpyrimidin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}phenyl)acetamide
CID 2901805
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 1154148
3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacetyl)-1H-quinoxalin-2-one
CID 2534664
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2550341
N-methyl-6-(methylsulfanylmethyl)-N-phenyl-2-pyridin-2-ylpyrimidin-4-amine
CID 3851518
1-Phenyl-3-(pyrimidin-2-ylsulfanyl)-pyrrolidine-2,5-dione
CID 2927756
N-phenyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide
CID 736391
1-(4-(4-(4-(2,4-Dimethylthiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 10024433

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone (CID 851620) is 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is Cc1ccnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is ZVELGKPYLDKGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-14-7-8-18-17(19-14)23-13-16(22)21-11-9-20(10-12-21)15-5-3-2-4-6-15/h2-8H,9-13H2,1H3.
What are the key properties of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone?
2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 328.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 851620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).