[2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate

C23H20N2O6 — CID 59791065

IUPAC[2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate
SMILESO=C(Oc1cnc(-c2ccc(OCC3CO3)cc2)nc1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C23H20N2O6/c26-23(16-3-7-18(8-4-16)28-12-21-14-30-21)31-19-9-24-22(25-10-19)15-1-5-17(6-2-15)27-11-20-13-29-20/h1-10,20-21H,11-14H2
InChIKeyRKFXCKLGRXGLFD-UHFFFAOYSA-N
MW420.42 g/mol
LogP2.92
Rot. Bonds9

About [2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate

[2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate (PubChem CID 59791065) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is [2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name[2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate
PubChem CID59791065
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name[2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate
SMILESO=C(Oc1cnc(-c2ccc(OCC3CO3)cc2)nc1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C23H20N2O6/c26-23(16-3-7-18(8-4-16)28-12-21-14-30-21)31-19-9-24-22(25-10-19)15-1-5-17(6-2-15)27-11-20-13-29-20/h1-10,20-21H,11-14H2
InChIKeyRKFXCKLGRXGLFD-UHFFFAOYSA-N
XLogP2.92
TPSA95.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
CID 100970977
5-methyl-2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidine
CID 59790994
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 102025920
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
[6-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59318800
bis[4-(oxiran-2-ylmethoxy)phenyl] 1,3,4-thiadiazole-2,5-dicarboxylate
CID 162782642
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
6-[4-(oxiran-2-ylmethoxy)benzoyl]oxyhexyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495906
bis[4-(oxiran-2-ylmethoxy)phenyl] furan-2,5-dicarboxylate
CID 162782627
(7-formyloxy-9-methyl-9H-fluoren-2-yl) 4-(oxiran-2-ylmethoxy)benzoate
CID 89353868
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176

Frequently Asked Questions

What is the IUPAC name of [2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate?
The IUPAC name of [2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate (CID 59791065) is [2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate.
What is the SMILES notation for [2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate?
The canonical SMILES for [2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate is O=C(Oc1cnc(-c2ccc(OCC3CO3)cc2)nc1)c1ccc(OCC2CO2)cc1.
What is the InChIKey of [2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate?
The InChIKey is RKFXCKLGRXGLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c26-23(16-3-7-18(8-4-16)28-12-21-14-30-21)31-19-9-24-22(25-10-19)15-1-5-17(6-2-15)27-11-20-13-29-20/h1-10,20-21H,11-14H2.
What are the key properties of [2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate?
[2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate has a molecular weight of 420.42 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate is sourced from PubChem (CID 59791065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).