2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine

C24H27N3O3S — CID 71556526

IUPAC2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine
SMILESCCCc1cnc(N2CC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)C2)nc1
InChIInChI=1S/C24H27N3O3S/c1-3-4-18-13-25-24(26-14-18)27-15-19(16-27)17-30-22-9-5-20(6-10-22)21-7-11-23(12-8-21)31(2,28)29/h5-14,19H,3-4,15-17H2,1-2H3
InChIKeySHLHGGOIXVPMIQ-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.01
Rot. Bonds8

About 2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine

2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine (PubChem CID 71556526) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine.

Molecular Properties

Compound Name2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine
PubChem CID71556526
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine
SMILESCCCc1cnc(N2CC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)C2)nc1
InChIInChI=1S/C24H27N3O3S/c1-3-4-18-13-25-24(26-14-18)27-15-19(16-27)17-30-22-9-5-20(6-10-22)21-7-11-23(12-8-21)31(2,28)29/h5-14,19H,3-4,15-17H2,1-2H3
InChIKeySHLHGGOIXVPMIQ-UHFFFAOYSA-N
XLogP4.01
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[3-fluoro-4-[[1-(5-propylpyrimidin-2-yl)azetidin-3-yl]methoxy]phenyl]phenyl]sulfonylmorpholine
CID 142712803
(5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
CID 66837635
6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole
CID 71275500
5-ethyl-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 44608534
5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 75081193
(1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
CID 66837575
4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile
CID 86638736
5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine
CID 142712728
2-[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 59177746
5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine
CID 66935168
(1R,5S)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfonylphenyl)triazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
CID 56959698
3-(5-ethylpyrimidin-2-yl)-6-[[4-(4-methylsulfanylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
CID 123204855

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine?
The IUPAC name of 2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine (CID 71556526) is 2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine.
What is the SMILES notation for 2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine?
The canonical SMILES for 2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine is CCCc1cnc(N2CC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)cc3)C2)nc1.
What is the InChIKey of 2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine?
The InChIKey is SHLHGGOIXVPMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-3-4-18-13-25-24(26-14-18)27-15-19(16-27)17-30-22-9-5-20(6-10-22)21-7-11-23(12-8-21)31(2,28)29/h5-14,19H,3-4,15-17H2,1-2H3.
What are the key properties of 2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine?
2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine has a molecular weight of 437.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine is sourced from PubChem (CID 71556526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).