4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine

C20H24F2N4OS — CID 141306727

IUPAC4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine
SMILESCOc1cc(N2CCC(N3CCC3)CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C20H24F2N4OS/c1-27-18-12-17(26-10-6-15(7-11-26)25-8-3-9-25)23-20(24-18)28-13-14-4-2-5-16(21)19(14)22/h2,4-5,12,15H,3,6-11,13H2,1H3
InChIKeyWMJYXFNXWMQLAM-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.73
Rot. Bonds6

About 4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine

4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine (PubChem CID 141306727) has the molecular formula C20H24F2N4OS and a molecular weight of 406.50 g/mol. Its IUPAC name is 4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine.

Molecular Properties

Compound Name4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine
PubChem CID141306727
Molecular FormulaC20H24F2N4OS
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine
SMILESCOc1cc(N2CCC(N3CCC3)CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C20H24F2N4OS/c1-27-18-12-17(26-10-6-15(7-11-26)25-8-3-9-25)23-20(24-18)28-13-14-4-2-5-16(21)19(14)22/h2,4-5,12,15H,3,6-11,13H2,1H3
InChIKeyWMJYXFNXWMQLAM-UHFFFAOYSA-N
XLogP3.73
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine with MolForge

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Related Compounds

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide
CID 59558807
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide
CID 59558845
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]azetidine-1-sulfonamide
CID 67051263
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]piperazine-1-sulfonamide
CID 67168290
4-[[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]sulfamoyl]piperazine-1-carboxylic acid
CID 123230295
2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine
CID 143423367
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-hydroxy-3-methylazetidine-1-sulfonamide
CID 67051312
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide
CID 67051472
(4R)-1-(2,6-dimethoxypyrimidin-4-yl)-4-pyrrolidin-1-ylazepane
CID 143453292
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide
CID 149054640
4-chloro-6-methoxy-2-[(2,3,4-trifluorophenyl)methylsulfanyl]pyrimidine
CID 87250161
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]azetidine-1-sulfinamide
CID 71211779

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine?
The IUPAC name of 4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine (CID 141306727) is 4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine.
What is the SMILES notation for 4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine?
The canonical SMILES for 4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine is COc1cc(N2CCC(N3CCC3)CC2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of 4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine?
The InChIKey is WMJYXFNXWMQLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4OS/c1-27-18-12-17(26-10-6-15(7-11-26)25-8-3-9-25)23-20(24-18)28-13-14-4-2-5-16(21)19(14)22/h2,4-5,12,15H,3,6-11,13H2,1H3.
What are the key properties of 4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine?
4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine has a molecular weight of 406.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidine is sourced from PubChem (CID 141306727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).