2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine

C21H28N4OS — CID 142413899

IUPAC2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine
SMILESCSc1cnc(N2CCN(C(C)c3ccc4c(c3)OC(C)(C)C4)CC2)nc1
InChIInChI=1S/C21H28N4OS/c1-15(16-5-6-17-12-21(2,3)26-19(17)11-16)24-7-9-25(10-8-24)20-22-13-18(27-4)14-23-20/h5-6,11,13-15H,7-10,12H2,1-4H3
InChIKeyMUCWYKAQNBUUAA-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.80
Rot. Bonds4

About 2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine

2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine (PubChem CID 142413899) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine.

Molecular Properties

Compound Name2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine
PubChem CID142413899
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine
SMILESCSc1cnc(N2CCN(C(C)c3ccc4c(c3)OC(C)(C)C4)CC2)nc1
InChIInChI=1S/C21H28N4OS/c1-15(16-5-6-17-12-21(2,3)26-19(17)11-16)24-7-9-25(10-8-24)20-22-13-18(27-4)14-23-20/h5-6,11,13-15H,7-10,12H2,1-4H3
InChIKeyMUCWYKAQNBUUAA-UHFFFAOYSA-N
XLogP3.80
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazine;dihydrochloride
CID 135314616
2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 156777332
imino-methyl-[2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
CID 142413926
3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol
CID 130366453
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
1-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]cyclohexan-1-ol
CID 130366543
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane
CID 142414088
2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118902935
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
CID 153306256
[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
CID 142414040

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine?
The IUPAC name of 2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine (CID 142413899) is 2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine.
What is the SMILES notation for 2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine?
The canonical SMILES for 2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine is CSc1cnc(N2CCN(C(C)c3ccc4c(c3)OC(C)(C)C4)CC2)nc1.
What is the InChIKey of 2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine?
The InChIKey is MUCWYKAQNBUUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-15(16-5-6-17-12-21(2,3)26-19(17)11-16)24-7-9-25(10-8-24)20-22-13-18(27-4)14-23-20/h5-6,11,13-15H,7-10,12H2,1-4H3.
What are the key properties of 2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine?
2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine has a molecular weight of 384.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfanylpyrimidine is sourced from PubChem (CID 142413899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).