2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol

C23H27N5O4 — CID 67511933

IUPAC2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol
SMILESCc1c(Oc2ccc(C(CO)CO)cc2)ncnc1OC1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H27N5O4/c1-16-21(31-19-5-3-17(4-6-19)18(13-29)14-30)26-15-27-22(16)32-20-7-11-28(12-8-20)23-24-9-2-10-25-23/h2-6,9-10,15,18,20,29-30H,7-8,11-14H2,1H3
InChIKeyKOACSKRKIHKMSX-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.48
Rot. Bonds8

About 2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol

2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol (PubChem CID 67511933) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol
PubChem CID67511933
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol
SMILESCc1c(Oc2ccc(C(CO)CO)cc2)ncnc1OC1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H27N5O4/c1-16-21(31-19-5-3-17(4-6-19)18(13-29)14-30)26-15-27-22(16)32-20-7-11-28(12-8-20)23-24-9-2-10-25-23/h2-6,9-10,15,18,20,29-30H,7-8,11-14H2,1H3
InChIKeyKOACSKRKIHKMSX-UHFFFAOYSA-N
XLogP2.48
TPSA113.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol?
The IUPAC name of 2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol (CID 67511933) is 2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol?
The canonical SMILES for 2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol is Cc1c(Oc2ccc(C(CO)CO)cc2)ncnc1OC1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol?
The InChIKey is KOACSKRKIHKMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-16-21(31-19-5-3-17(4-6-19)18(13-29)14-30)26-15-27-22(16)32-20-7-11-28(12-8-20)23-24-9-2-10-25-23/h2-6,9-10,15,18,20,29-30H,7-8,11-14H2,1H3.
What are the key properties of 2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol?
2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol has a molecular weight of 437.50 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methyl-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]propane-1,3-diol is sourced from PubChem (CID 67511933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).