benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C30H30BrN5O3 — CID 135827304

About benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135827304) has the molecular formula C30H30BrN5O3 and a molecular weight of 588.51 g/mol. Its IUPAC name is benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135827304
• Molecular Formula: C30H30BrN5O3
• Molecular Weight: 588.51 g/mol
• Exact Mass: 587.15
• IUPAC Name: benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2cc(Br)ccc2OCc2ccc(C(C)(C)C)cc2)n2nnnc2N1
• InChI: InChI=1S/C30H30BrN5O3/c1-19-26(28(37)39-18-20-8-6-5-7-9-20)27(36-29(32-19)33-34-35-36)24-16-23(31)14-15-25(24)38-17-21-10-12-22(13-11-21)30(2,3)4/h5-16,27H,17-18H2,1-4H3,(H,32,33,35)
• InChIKey: QGQPVZDXDBDWMP-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135827304) is benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cc(Br)ccc2OCc2ccc(C(C)(C)C)cc2)n2nnnc2N1.

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

The InChIKey is QGQPVZDXDBDWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN5O3/c1-19-26(28(37)39-18-20-8-6-5-7-9-20)27(36-29(32-19)33-34-35-36)24-16-23(31)14-15-25(24)38-17-21-10-12-22(13-11-21)30(2,3)4/h5-16,27H,17-18H2,1-4H3,(H,32,33,35).

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

benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 588.51 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135827304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).