1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone

C21H20BrN5O3 — CID 135826139

About 1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135826139) has the molecular formula C21H20BrN5O3 and a molecular weight of 470.33 g/mol. Its IUPAC name is 1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135826139
• Molecular Formula: C21H20BrN5O3
• Molecular Weight: 470.33 g/mol
• Exact Mass: 469.07
• IUPAC Name: 1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: COc1cc(C2C(C(C)=O)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C21H20BrN5O3/c1-12-18(13(2)28)19(27-21(23-12)24-25-26-27)15-9-16(22)20(17(10-15)29-3)30-11-14-7-5-4-6-8-14/h4-10,19H,11H2,1-3H3,(H,23,24,26)
• InChIKey: BQVKXYUGAUUGCY-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.33
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135826139) is 1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone is COc1cc(C2C(C(C)=O)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccccc1.

What is the InChIKey of 1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is BQVKXYUGAUUGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O3/c1-12-18(13(2)28)19(27-21(23-12)24-25-26-27)15-9-16(22)20(17(10-15)29-3)30-11-14-7-5-4-6-8-14/h4-10,19H,11H2,1-3H3,(H,23,24,26).

What are the key properties of 1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 470.33 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135826139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).