4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol

C23H25N5O4S — CID 136601990

IUPAC4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol
SMILESCc1c(OC2CCN(c3ncccn3)CC2)ncnc1-c1cc(C2COSOC2)ccc1O
InChIInChI=1S/C23H25N5O4S/c1-15-21(19-11-16(3-4-20(19)29)17-12-30-33-31-13-17)26-14-27-22(15)32-18-5-9-28(10-6-18)23-24-7-2-8-25-23/h2-4,7-8,11,14,17-18,29H,5-6,9-10,12-13H2,1H3
InChIKeyHZTGNGBZCJFTFK-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.69
Rot. Bonds5

About 4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol

4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol (PubChem CID 136601990) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol.

Molecular Properties

Compound Name4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol
PubChem CID136601990
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol
SMILESCc1c(OC2CCN(c3ncccn3)CC2)ncnc1-c1cc(C2COSOC2)ccc1O
InChIInChI=1S/C23H25N5O4S/c1-15-21(19-11-16(3-4-20(19)29)17-12-30-33-31-13-17)26-14-27-22(15)32-18-5-9-28(10-6-18)23-24-7-2-8-25-23/h2-4,7-8,11,14,17-18,29H,5-6,9-10,12-13H2,1H3
InChIKeyHZTGNGBZCJFTFK-UHFFFAOYSA-N
XLogP3.69
TPSA102.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
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-[4-(2,2-dimethyl-1,3-dioxan-5-yl)phenoxy]-5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidine
CID 67511535
4-[4-(1,3,2-dioxathian-5-yl)phenoxy]-6-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-5-methylpyrimidine
CID 91150126
4-chloro-5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidine
CID 86665163
4-(1-benzylpiperidin-4-yl)oxy-6-[4-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine
CID 91239520
N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-1-thiophen-2-ylethanimine
CID 87578263
5-methyl-4-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidine
CID 154461657
1-(4-methoxyphenyl)-N-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyethanimine
CID 87578363
4-(1-benzylpiperidin-4-yl)oxy-6-[2-(1,3,2-dioxathian-5-yl)phenoxy]-5-methylpyrimidine
CID 91498623
6-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)pyrimidin-4-amine
CID 126888036
2-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]oxy-3-(oxan-4-yl)pyridine
CID 58547869
2-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]pyrimidine
CID 24732880
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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol?
The IUPAC name of 4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol (CID 136601990) is 4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol.
What is the SMILES notation for 4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol?
The canonical SMILES for 4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol is Cc1c(OC2CCN(c3ncccn3)CC2)ncnc1-c1cc(C2COSOC2)ccc1O.
What is the InChIKey of 4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol?
The InChIKey is HZTGNGBZCJFTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-15-21(19-11-16(3-4-20(19)29)17-12-30-33-31-13-17)26-14-27-22(15)32-18-5-9-28(10-6-18)23-24-7-2-8-25-23/h2-4,7-8,11,14,17-18,29H,5-6,9-10,12-13H2,1H3.
What are the key properties of 4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol?
4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol has a molecular weight of 467.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,2-dioxathian-5-yl)-2-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]phenol is sourced from PubChem (CID 136601990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).