2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine

C19H24N4O2S — CID 135313031

IUPAC2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine
SMILESCC(c1ccc2c(c1)OCC2)N1CCN(c2ncc(S(C)=O)cn2)CC1
InChIInChI=1S/C19H24N4O2S/c1-14(16-4-3-15-5-10-25-18(15)11-16)22-6-8-23(9-7-22)19-20-12-17(13-21-19)26(2)24/h3-4,11-14H,5-10H2,1-2H3
InChIKeyVNBJBQBANKTYGH-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.03
Rot. Bonds4

About 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine

2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine (PubChem CID 135313031) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine.

Molecular Properties

Compound Name2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine
PubChem CID135313031
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine
SMILESCC(c1ccc2c(c1)OCC2)N1CCN(c2ncc(S(C)=O)cn2)CC1
InChIInChI=1S/C19H24N4O2S/c1-14(16-4-3-15-5-10-25-18(15)11-16)22-6-8-23(9-7-22)19-20-12-17(13-21-19)26(2)24/h3-4,11-14H,5-10H2,1-2H3
InChIKeyVNBJBQBANKTYGH-UHFFFAOYSA-N
XLogP2.03
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine?
The IUPAC name of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine (CID 135313031) is 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine.
What is the SMILES notation for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine?
The canonical SMILES for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine is CC(c1ccc2c(c1)OCC2)N1CCN(c2ncc(S(C)=O)cn2)CC1.
What is the InChIKey of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine?
The InChIKey is VNBJBQBANKTYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-14(16-4-3-15-5-10-25-18(15)11-16)22-6-8-23(9-7-22)19-20-12-17(13-21-19)26(2)24/h3-4,11-14H,5-10H2,1-2H3.
What are the key properties of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine?
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine has a molecular weight of 372.49 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5-methylsulfinylpyrimidine is sourced from PubChem (CID 135313031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).