1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one

C22H22BrN3O5 — CID 118905682

IUPAC1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one
SMILESCCC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIInChI=1S/C22H22BrN3O5/c1-5-16(27)14-8-6-7-9-17(14)31-21-15(23)12-24-22(26-21)25-13-10-18(28-2)20(30-4)19(11-13)29-3/h6-12H,5H2,1-4H3,(H,24,25,26)
InChIKeyACWPUAWLUPXIHH-UHFFFAOYSA-N
MW488.34 g/mol
LogP5.39
Rot. Bonds9

About 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one

1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one (PubChem CID 118905682) has the molecular formula C22H22BrN3O5 and a molecular weight of 488.34 g/mol. Its IUPAC name is 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one
PubChem CID118905682
Molecular FormulaC22H22BrN3O5
Molecular Weight488.34 g/mol
Exact Mass487.07
IUPAC Name1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one
SMILESCCC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIInChI=1S/C22H22BrN3O5/c1-5-16(27)14-8-6-7-9-17(14)31-21-15(23)12-24-22(26-21)25-13-10-18(28-2)20(30-4)19(11-13)29-3/h6-12H,5H2,1-4H3,(H,24,25,26)
InChIKeyACWPUAWLUPXIHH-UHFFFAOYSA-N
XLogP5.39
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.34
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one?
The IUPAC name of 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one (CID 118905682) is 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one.
What is the SMILES notation for 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one?
The canonical SMILES for 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one is CCC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br.
What is the InChIKey of 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one?
The InChIKey is ACWPUAWLUPXIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O5/c1-5-16(27)14-8-6-7-9-17(14)31-21-15(23)12-24-22(26-21)25-13-10-18(28-2)20(30-4)19(11-13)29-3/h6-12H,5H2,1-4H3,(H,24,25,26).
What are the key properties of 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one?
1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one has a molecular weight of 488.34 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-1-one is sourced from PubChem (CID 118905682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).