5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine

C18H22BrN3O3S — CID 138988558

IUPAC5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine
SMILESCc1cccc(CS(=O)(=O)N2CCCC(COc3ncc(Br)cn3)C2)c1
InChIInChI=1S/C18H22BrN3O3S/c1-14-4-2-5-15(8-14)13-26(23,24)22-7-3-6-16(11-22)12-25-18-20-9-17(19)10-21-18/h2,4-5,8-10,16H,3,6-7,11-13H2,1H3
InChIKeyYVSCOWPPWYAUHB-UHFFFAOYSA-N
MW440.36 g/mol
LogP3.17
Rot. Bonds6

About 5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine

5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine (PubChem CID 138988558) has the molecular formula C18H22BrN3O3S and a molecular weight of 440.36 g/mol. Its IUPAC name is 5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine
PubChem CID138988558
Molecular FormulaC18H22BrN3O3S
Molecular Weight440.36 g/mol
Exact Mass439.06
IUPAC Name5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine
SMILESCc1cccc(CS(=O)(=O)N2CCCC(COc3ncc(Br)cn3)C2)c1
InChIInChI=1S/C18H22BrN3O3S/c1-14-4-2-5-15(8-14)13-26(23,24)22-7-3-6-16(11-22)12-25-18-20-9-17(19)10-21-18/h2,4-5,8-10,16H,3,6-7,11-13H2,1H3
InChIKeyYVSCOWPPWYAUHB-UHFFFAOYSA-N
XLogP3.17
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520
1-[(3-fluorophenyl)methylsulfonyl]-3-(methoxymethyl)piperidine
CID 121092351
3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline
CID 106585690
3-cyclopropyl-5-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641772
2-methyl-4-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]oxypyrimidine
CID 122261115
5-[(4-fluorophenyl)methyl]-2-[(3S)-1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]pyridine
CID 125009856
N,N-dimethyl-2-[2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]imidazol-1-yl]ethanamine
CID 72861523
3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 90584961
2-cyclopropyl-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871848
1-(benzenesulfonyl)-3-[(3-methylphenoxy)methyl]piperidine
CID 110410609
2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole
CID 110404129
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine?
The IUPAC name of 5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine (CID 138988558) is 5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine.
What is the SMILES notation for 5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine?
The canonical SMILES for 5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine is Cc1cccc(CS(=O)(=O)N2CCCC(COc3ncc(Br)cn3)C2)c1.
What is the InChIKey of 5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine?
The InChIKey is YVSCOWPPWYAUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S/c1-14-4-2-5-15(8-14)13-26(23,24)22-7-3-6-16(11-22)12-25-18-20-9-17(19)10-21-18/h2,4-5,8-10,16H,3,6-7,11-13H2,1H3.
What are the key properties of 5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine?
5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine has a molecular weight of 440.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]methoxy]pyrimidine is sourced from PubChem (CID 138988558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).