N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide

C20H16ClN3O5 — CID 71795817

IUPACN-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide
SMILESO=C(COc1ccccc1Cl)Nc1cc(OCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C20H16ClN3O5/c21-14-3-1-2-4-15(14)26-10-19(25)24-18-8-20(23-11-22-18)27-9-13-5-6-16-17(7-13)29-12-28-16/h1-8,11H,9-10,12H2,(H,22,23,24,25)
InChIKeyLXIDQDHXJGLBFD-UHFFFAOYSA-N
MW413.82 g/mol
LogP3.46
Rot. Bonds7

About N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide

N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide (PubChem CID 71795817) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide
PubChem CID71795817
Molecular FormulaC20H16ClN3O5
Molecular Weight413.82 g/mol
Exact Mass413.08
IUPAC NameN-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide
SMILESO=C(COc1ccccc1Cl)Nc1cc(OCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C20H16ClN3O5/c21-14-3-1-2-4-15(14)26-10-19(25)24-18-8-20(23-11-22-18)27-9-13-5-6-16-17(7-13)29-12-28-16/h1-8,11H,9-10,12H2,(H,22,23,24,25)
InChIKeyLXIDQDHXJGLBFD-UHFFFAOYSA-N
XLogP3.46
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide?
The IUPAC name of N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide (CID 71795817) is N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide.
What is the SMILES notation for N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide?
The canonical SMILES for N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide is O=C(COc1ccccc1Cl)Nc1cc(OCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide?
The InChIKey is LXIDQDHXJGLBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c21-14-3-1-2-4-15(14)26-10-19(25)24-18-8-20(23-11-22-18)27-9-13-5-6-16-17(7-13)29-12-28-16/h1-8,11H,9-10,12H2,(H,22,23,24,25).
What are the key properties of N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide?
N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide has a molecular weight of 413.82 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide is sourced from PubChem (CID 71795817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).