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

C20H16BrN3O4 — CID 71795812

IUPACN-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide
SMILESO=C(Cc1ccc(Br)cc1)Nc1cc(OCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C20H16BrN3O4/c21-15-4-1-13(2-5-15)8-19(25)24-18-9-20(23-11-22-18)26-10-14-3-6-16-17(7-14)28-12-27-16/h1-7,9,11H,8,10,12H2,(H,22,23,24,25)
InChIKeyVHVFZXNTWHUUQX-UHFFFAOYSA-N
MW442.27 g/mol
LogP3.73
Rot. Bonds6

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

N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide (PubChem CID 71795812) has the molecular formula C20H16BrN3O4 and a molecular weight of 442.27 g/mol. Its IUPAC name is N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide.

Molecular Properties

Compound NameN-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide
PubChem CID71795812
Molecular FormulaC20H16BrN3O4
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC NameN-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide
SMILESO=C(Cc1ccc(Br)cc1)Nc1cc(OCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C20H16BrN3O4/c21-15-4-1-13(2-5-15)8-19(25)24-18-9-20(23-11-22-18)26-10-14-3-6-16-17(7-14)28-12-27-16/h1-7,9,11H,8,10,12H2,(H,22,23,24,25)
InChIKeyVHVFZXNTWHUUQX-UHFFFAOYSA-N
XLogP3.73
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(2-chlorophenoxy)acetamide
CID 71795817
1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone
CID 78906397
bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
CID 10113884
6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine
CID 80860215
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 87044762
6-(1,3-benzodioxol-5-ylmethoxy)-N-methylpyrazin-2-amine
CID 80859608
1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate
CID 7786393
2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 21379889
[6-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]boronic acid
CID 118734752
1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone
CID 82810494
2-[2-(1,3-benzodioxol-5-ylmethoxy)-3-pyridinyl]acetohydrazide
CID 142987779
3-(1,3-benzodioxol-5-yl)-N-(2,4-dibromophenyl)propanamide
CID 16574686

Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide?
The IUPAC name of N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide (CID 71795812) is N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide.
What is the SMILES notation for N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide?
The canonical SMILES for N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide is O=C(Cc1ccc(Br)cc1)Nc1cc(OCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide?
The InChIKey is VHVFZXNTWHUUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O4/c21-15-4-1-13(2-5-15)8-19(25)24-18-9-20(23-11-22-18)26-10-14-3-6-16-17(7-14)28-12-27-16/h1-7,9,11H,8,10,12H2,(H,22,23,24,25).
What are the key properties of N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide?
N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide has a molecular weight of 442.27 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-benzodioxol-5-ylmethoxy)pyrimidin-4-yl]-2-(4-bromophenyl)acetamide is sourced from PubChem (CID 71795812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).