5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine

C22H30ClN3O2S — CID 71165000

IUPAC5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine
SMILESCC(CCOc1ccc(S(C)=O)cc1)C(C)C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C22H30ClN3O2S/c1-16(10-13-28-20-4-6-21(7-5-20)29(3)27)17(2)18-8-11-26(12-9-18)22-24-14-19(23)15-25-22/h4-7,14-18H,8-13H2,1-3H3
InChIKeyMPWXJEQNBUDUPU-UHFFFAOYSA-N
MW436.02 g/mol
LogP4.83
Rot. Bonds8

About 5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine

5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine (PubChem CID 71165000) has the molecular formula C22H30ClN3O2S and a molecular weight of 436.02 g/mol. Its IUPAC name is 5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine
PubChem CID71165000
Molecular FormulaC22H30ClN3O2S
Molecular Weight436.02 g/mol
Exact Mass435.17
IUPAC Name5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine
SMILESCC(CCOc1ccc(S(C)=O)cc1)C(C)C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C22H30ClN3O2S/c1-16(10-13-28-20-4-6-21(7-5-20)29(3)27)17(2)18-8-11-26(12-9-18)22-24-14-19(23)15-25-22/h4-7,14-18H,8-13H2,1-3H3
InChIKeyMPWXJEQNBUDUPU-UHFFFAOYSA-N
XLogP4.83
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.02
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine (CID 71165000) is 5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine is CC(CCOc1ccc(S(C)=O)cc1)C(C)C1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine?
The InChIKey is MPWXJEQNBUDUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2S/c1-16(10-13-28-20-4-6-21(7-5-20)29(3)27)17(2)18-8-11-26(12-9-18)22-24-14-19(23)15-25-22/h4-7,14-18H,8-13H2,1-3H3.
What are the key properties of 5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine has a molecular weight of 436.02 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 71165000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).