4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine

C26H29N3O4S — CID 91498623

IUPAC4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine
SMILESCc1c(Oc2ccccc2C2COSOC2)ncnc1OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N3O4S/c1-19-25(32-22-11-13-29(14-12-22)15-20-7-3-2-4-8-20)27-18-28-26(19)33-24-10-6-5-9-23(24)21-16-30-34-31-17-21/h2-10,18,21-22H,11-17H2,1H3
InChIKeyBOMGFLPPKDUONX-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.31
Rot. Bonds7

About 4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine

4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine (PubChem CID 91498623) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine.

Molecular Properties

Compound Name4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine
PubChem CID91498623
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine
SMILESCc1c(Oc2ccccc2C2COSOC2)ncnc1OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N3O4S/c1-19-25(32-22-11-13-29(14-12-22)15-20-7-3-2-4-8-20)27-18-28-26(19)33-24-10-6-5-9-23(24)21-16-30-34-31-17-21/h2-10,18,21-22H,11-17H2,1H3
InChIKeyBOMGFLPPKDUONX-UHFFFAOYSA-N
XLogP5.31
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1-benzylpiperidin-4-yl)oxy-6-[4-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine
CID 91239520
4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine
CID 91150126
4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol
CID 136601990
4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-oxazole
CID 70693671
2-[4-(7-benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 44522302
3-[[4-(2-methylphenoxy)piperidin-1-yl]methyl]pyridine
CID 56892936
7-cyclopentyl-5,6-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine
CID 110244715
2-(1-benzylpyrrolidin-3-yl)oxy-5-methylpyridin-3-amine
CID 66281326
2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone
CID 163476933
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 59856842
1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 59856709

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine?
The IUPAC name of 4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine (CID 91498623) is 4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine.
What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine?
The canonical SMILES for 4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine is Cc1c(Oc2ccccc2C2COSOC2)ncnc1OC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine?
The InChIKey is BOMGFLPPKDUONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-19-25(32-22-11-13-29(14-12-22)15-20-7-3-2-4-8-20)27-18-28-26(19)33-24-10-6-5-9-23(24)21-16-30-34-31-17-21/h2-10,18,21-22H,11-17H2,1H3.
What are the key properties of 4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine?
4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine has a molecular weight of 479.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine is sourced from PubChem (CID 91498623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).