butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C27H30BrFN4O4S — CID 135695866

About butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695866) has the molecular formula C27H30BrFN4O4S and a molecular weight of 605.53 g/mol. Its IUPAC name is butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695866
• Molecular Formula: C27H30BrFN4O4S
• Molecular Weight: 605.53 g/mol
• Exact Mass: 604.12
• IUPAC Name: butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)c(OCc2ccccc2F)c(OC)c1
• InChI: InChI=1S/C27H30BrFN4O4S/c1-5-7-12-36-25(34)22-16(3)30-26-31-27(38-6-2)32-33(26)23(22)18-13-19(28)24(21(14-18)35-4)37-15-17-10-8-9-11-20(17)29/h8-11,13-14,23H,5-7,12,15H2,1-4H3,(H,30,31,32)
• InChIKey: BGKJXAPGLBVFII-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.53
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695866) is butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)c(OCc2ccccc2F)c(OC)c1.

What is the InChIKey of butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is BGKJXAPGLBVFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrFN4O4S/c1-5-7-12-36-25(34)22-16(3)30-26-31-27(38-6-2)32-33(26)23(22)18-13-19(28)24(21(14-18)35-4)37-15-17-10-8-9-11-20(17)29/h8-11,13-14,23H,5-7,12,15H2,1-4H3,(H,30,31,32).

What are the key properties of butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 605.53 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 7-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).