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

C20H26N4O3S — CID 135313269

IUPAC2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine
SMILESCC(c1ccc2c(c1)O[C@H](C)C2)N1CCN(c2ncc(S(C)(=O)=O)cn2)CC1
InChIInChI=1S/C20H26N4O3S/c1-14-10-17-5-4-16(11-19(17)27-14)15(2)23-6-8-24(9-7-23)20-21-12-18(13-22-20)28(3,25)26/h4-5,11-15H,6-10H2,1-3H3/t14-,15?/m1/s1
InChIKeyFJAXZRBGJSOBTN-GICMACPYSA-N
MW402.52 g/mol
LogP2.09
Rot. Bonds4

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

2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine (PubChem CID 135313269) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine.

Molecular Properties

Compound Name2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine
PubChem CID135313269
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine
SMILESCC(c1ccc2c(c1)O[C@H](C)C2)N1CCN(c2ncc(S(C)(=O)=O)cn2)CC1
InChIInChI=1S/C20H26N4O3S/c1-14-10-17-5-4-16(11-19(17)27-14)15(2)23-6-8-24(9-7-23)20-21-12-18(13-22-20)28(3,25)26/h4-5,11-15H,6-10H2,1-3H3/t14-,15?/m1/s1
InChIKeyFJAXZRBGJSOBTN-GICMACPYSA-N
XLogP2.09
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine?
The IUPAC name of 2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine (CID 135313269) is 2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine.
What is the SMILES notation for 2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine?
The canonical SMILES for 2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine is CC(c1ccc2c(c1)O[C@H](C)C2)N1CCN(c2ncc(S(C)(=O)=O)cn2)CC1.
What is the InChIKey of 2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine?
The InChIKey is FJAXZRBGJSOBTN-GICMACPYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-14-10-17-5-4-16(11-19(17)27-14)15(2)23-6-8-24(9-7-23)20-21-12-18(13-22-20)28(3,25)26/h4-5,11-15H,6-10H2,1-3H3/t14-,15?/m1/s1.
What are the key properties of 2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine?
2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine has a molecular weight of 402.52 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-5-methylsulfonylpyrimidine is sourced from PubChem (CID 135313269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).