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

C31H31BrN4O3 — CID 135826131

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

benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135826131) has the molecular formula C31H31BrN4O3 and a molecular weight of 587.52 g/mol. Its IUPAC name is benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135826131
• Molecular Formula: C31H31BrN4O3
• Molecular Weight: 587.52 g/mol
• Exact Mass: 586.16
• IUPAC Name: benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2cc(Br)ccc2OCc2ccc(C(C)(C)C)cc2)n2ncnc2N1
• InChI: InChI=1S/C31H31BrN4O3/c1-20-27(29(37)39-18-21-8-6-5-7-9-21)28(36-30(35-20)33-19-34-36)25-16-24(32)14-15-26(25)38-17-22-10-12-23(13-11-22)31(2,3)4/h5-16,19,28H,17-18H2,1-4H3,(H,33,34,35)
• InChIKey: OBUVXHRFQOLPSD-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.52
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135826131) is benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[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-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cc(Br)ccc2OCc2ccc(C(C)(C)C)cc2)n2ncnc2N1.

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

The InChIKey is OBUVXHRFQOLPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN4O3/c1-20-27(29(37)39-18-21-8-6-5-7-9-21)28(36-30(35-20)33-19-34-36)25-16-24(32)14-15-26(25)38-17-22-10-12-23(13-11-22)31(2,3)4/h5-16,19,28H,17-18H2,1-4H3,(H,33,34,35).

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

benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 587.52 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135826131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).