2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C14H18N6OS — CID 9200850

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCn1ccnc1SCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H18N6OS/c1-18-6-5-17-14(18)22-11-12(21)19-7-9-20(10-8-19)13-15-3-2-4-16-13/h2-6H,7-11H2,1H3
InChIKeyIMMHIMIYJOPCLN-UHFFFAOYSA-N
MW318.41 g/mol
LogP0.65
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 9200850) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID9200850
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCn1ccnc1SCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H18N6OS/c1-18-6-5-17-14(18)22-11-12(21)19-7-9-20(10-8-19)13-15-3-2-4-16-13/h2-6H,7-11H2,1H3
InChIKeyIMMHIMIYJOPCLN-UHFFFAOYSA-N
XLogP0.65
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 4064035
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 39074479
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 40661450
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4881938
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 16586264
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17446060
2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 29022062
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 21007904
3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110854951
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 9200850) is 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cn1ccnc1SCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is IMMHIMIYJOPCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c1-18-6-5-17-14(18)22-11-12(21)19-7-9-20(10-8-19)13-15-3-2-4-16-13/h2-6H,7-11H2,1H3.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 318.41 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9200850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).