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

C25H29N5O4S — CID 91150126

IUPAC4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine
SMILESCCc1cnc(N2CCC(Oc3ncnc(Oc4ccc(C5COSOC5)cc4)c3C)CC2)nc1
InChIInChI=1S/C25H29N5O4S/c1-3-18-12-26-25(27-13-18)30-10-8-22(9-11-30)34-24-17(2)23(28-16-29-24)33-21-6-4-19(5-7-21)20-14-31-35-32-15-20/h4-7,12-13,16,20,22H,3,8-11,14-15H2,1-2H3
InChIKeySKIQDYMTHJXAAW-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.67
Rot. Bonds7

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

4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine (PubChem CID 91150126) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine.

Molecular Properties

Compound Name4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine
PubChem CID91150126
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine
SMILESCCc1cnc(N2CCC(Oc3ncnc(Oc4ccc(C5COSOC5)cc4)c3C)CC2)nc1
InChIInChI=1S/C25H29N5O4S/c1-3-18-12-26-25(27-13-18)30-10-8-22(9-11-30)34-24-17(2)23(28-16-29-24)33-21-6-4-19(5-7-21)20-14-31-35-32-15-20/h4-7,12-13,16,20,22H,3,8-11,14-15H2,1-2H3
InChIKeySKIQDYMTHJXAAW-UHFFFAOYSA-N
XLogP4.67
TPSA91.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(2,2-dimethyl-1,3-dioxan-5-yl)phenoxy]-5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidine
CID 67511535
4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol
CID 136601990
N-[6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]oxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenamine
CID 90975025
4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine
CID 91498623
2-[4-[4-(2,6-dimethyl-3-pyridinyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine
CID 91395356
5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide
CID 87429369
5-ethyl-2-[4-[3-(4-methylphenyl)phenoxy]piperidin-1-yl]pyrimidine
CID 90810331
2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-5-ethylpyrimidine
CID 138988924
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-methylpyrazine
CID 171700905
5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine
CID 66874331
N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-N,2,6-trimethylpyridin-3-amine
CID 91198410

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine?
The IUPAC name of 4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine (CID 91150126) is 4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine.
What is the SMILES notation for 4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine?
The canonical SMILES for 4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine is CCc1cnc(N2CCC(Oc3ncnc(Oc4ccc(C5COSOC5)cc4)c3C)CC2)nc1.
What is the InChIKey of 4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine?
The InChIKey is SKIQDYMTHJXAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-3-18-12-26-25(27-13-18)30-10-8-22(9-11-30)34-24-17(2)23(28-16-29-24)33-21-6-4-19(5-7-21)20-14-31-35-32-15-20/h4-7,12-13,16,20,22H,3,8-11,14-15H2,1-2H3.
What are the key properties of 4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine?
4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine has a molecular weight of 495.61 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine is sourced from PubChem (CID 91150126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).