2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide

C20H16FN3O4 — CID 122262846

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide
SMILESO=C(COc1ccc2c(c1)OCO2)NCc1cc(-c2ccc(F)cc2)ncn1
InChIInChI=1S/C20H16FN3O4/c21-14-3-1-13(2-4-14)17-7-15(23-11-24-17)9-22-20(25)10-26-16-5-6-18-19(8-16)28-12-27-18/h1-8,11H,9-10,12H2,(H,22,25)
InChIKeyMXRHVRMDIAMPCS-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.71
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide

2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide (PubChem CID 122262846) has the molecular formula C20H16FN3O4 and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide
PubChem CID122262846
Molecular FormulaC20H16FN3O4
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide
SMILESO=C(COc1ccc2c(c1)OCO2)NCc1cc(-c2ccc(F)cc2)ncn1
InChIInChI=1S/C20H16FN3O4/c21-14-3-1-13(2-4-14)17-7-15(23-11-24-17)9-22-20(25)10-26-16-5-6-18-19(8-16)28-12-27-18/h1-8,11H,9-10,12H2,(H,22,25)
InChIKeyMXRHVRMDIAMPCS-UHFFFAOYSA-N
XLogP2.71
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-(4-methoxyphenoxy)acetamide
CID 122262823
2-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]acetamide
CID 122262243
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 122262877
2-(1,3-benzodioxol-5-yloxy)-N-(pyridin-4-ylmethyl)acetamide
CID 3163479
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-methylpropanamide
CID 122262814
2-(2-fluorophenoxy)-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
CID 122261805
N-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 27370184
N,2-bis(1,3-benzodioxol-5-yloxy)acetamide
CID 158353921
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]propanamide
CID 122262240
2-(2,4-difluorophenyl)-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
CID 122262058
2-(1,3-benzodioxol-5-yloxy)-N-(2-phenylethyl)acetamide
CID 7894443
(E)-3-(4-fluorophenyl)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]prop-2-enamide
CID 122262836

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide (CID 122262846) is 2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide is O=C(COc1ccc2c(c1)OCO2)NCc1cc(-c2ccc(F)cc2)ncn1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide?
The InChIKey is MXRHVRMDIAMPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4/c21-14-3-1-13(2-4-14)17-7-15(23-11-24-17)9-22-20(25)10-26-16-5-6-18-19(8-16)28-12-27-18/h1-8,11H,9-10,12H2,(H,22,25).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide?
2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide has a molecular weight of 381.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 122262846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).