1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone

C24H26BrN5O2 — CID 135827300

About 1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135827300) has the molecular formula C24H26BrN5O2 and a molecular weight of 496.41 g/mol. Its IUPAC name is 1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135827300
• Molecular Formula: C24H26BrN5O2
• Molecular Weight: 496.41 g/mol
• Exact Mass: 495.13
• IUPAC Name: 1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)C1=C(C)Nc2nnnn2C1c1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C24H26BrN5O2/c1-14-21(15(2)31)22(30-23(26-14)27-28-29-30)19-12-18(25)10-11-20(19)32-13-16-6-8-17(9-7-16)24(3,4)5/h6-12,22H,13H2,1-5H3,(H,26,27,29)
• InChIKey: UBKNQOSIHCNWDA-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.41
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135827300) is 1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)C1=C(C)Nc2nnnn2C1c1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is UBKNQOSIHCNWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O2/c1-14-21(15(2)31)22(30-23(26-14)27-28-29-30)19-12-18(25)10-11-20(19)32-13-16-6-8-17(9-7-16)24(3,4)5/h6-12,22H,13H2,1-5H3,(H,26,27,29).

What are the key properties of 1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 496.41 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135827300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).