4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine

C25H23N5O4 — CID 10161494

IUPAC4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine
SMILESc1cn(-c2ccc(Oc3cc(N4CCOCC4)nc(Cc4ccc5c(c4)OCO5)n3)cc2)cn1
InChIInChI=1S/C25H23N5O4/c1-6-21-22(33-17-32-21)13-18(1)14-23-27-24(29-9-11-31-12-10-29)15-25(28-23)34-20-4-2-19(3-5-20)30-8-7-26-16-30/h1-8,13,15-16H,9-12,14,17H2
InChIKeyWGFLIJQCXCLGRO-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.61
Rot. Bonds6

About 4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine

4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine (PubChem CID 10161494) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine
PubChem CID10161494
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine
SMILESc1cn(-c2ccc(Oc3cc(N4CCOCC4)nc(Cc4ccc5c(c4)OCO5)n3)cc2)cn1
InChIInChI=1S/C25H23N5O4/c1-6-21-22(33-17-32-21)13-18(1)14-23-27-24(29-9-11-31-12-10-29)15-25(28-23)34-20-4-2-19(3-5-20)30-8-7-26-16-30/h1-8,13,15-16H,9-12,14,17H2
InChIKeyWGFLIJQCXCLGRO-UHFFFAOYSA-N
XLogP3.61
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine (CID 10161494) is 4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine is c1cn(-c2ccc(Oc3cc(N4CCOCC4)nc(Cc4ccc5c(c4)OCO5)n3)cc2)cn1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine?
The InChIKey is WGFLIJQCXCLGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-6-21-22(33-17-32-21)13-18(1)14-23-27-24(29-9-11-31-12-10-29)15-25(28-23)34-20-4-2-19(3-5-20)30-8-7-26-16-30/h1-8,13,15-16H,9-12,14,17H2.
What are the key properties of 4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine?
4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine has a molecular weight of 457.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 10161494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).