5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine

C21H26ClN3O3S — CID 66935168

IUPAC5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(OCC2CC2CC2CCN(c3ncc(Cl)cn3)CC2)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-29(26,27)20-4-2-19(3-5-20)28-14-17-11-16(17)10-15-6-8-25(9-7-15)21-23-12-18(22)13-24-21/h2-5,12-13,15-17H,6-11,14H2,1H3
InChIKeyGZEDHSZTKFTWHE-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.86
Rot. Bonds7

About 5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine

5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine (PubChem CID 66935168) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine
PubChem CID66935168
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(OCC2CC2CC2CCN(c3ncc(Cl)cn3)CC2)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-29(26,27)20-4-2-19(3-5-20)28-14-17-11-16(17)10-15-6-8-25(9-7-15)21-23-12-18(22)13-24-21/h2-5,12-13,15-17H,6-11,14H2,1H3
InChIKeyGZEDHSZTKFTWHE-UHFFFAOYSA-N
XLogP3.86
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine (CID 66935168) is 5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine is CS(=O)(=O)c1ccc(OCC2CC2CC2CCN(c3ncc(Cl)cn3)CC2)cc1.
What is the InChIKey of 5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine?
The InChIKey is GZEDHSZTKFTWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-29(26,27)20-4-2-19(3-5-20)28-14-17-11-16(17)10-15-6-8-25(9-7-15)21-23-12-18(22)13-24-21/h2-5,12-13,15-17H,6-11,14H2,1H3.
What are the key properties of 5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine has a molecular weight of 435.98 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 66935168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).