butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C30H34FN5O5S — CID 135792517

About butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792517) has the molecular formula C30H34FN5O5S and a molecular weight of 595.70 g/mol. Its IUPAC name is butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135792517
• Molecular Formula: C30H34FN5O5S
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.23
• IUPAC Name: butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCC(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C30H34FN5O5S/c1-3-4-15-40-28(38)26-20(2)32-29-33-30(42-19-22-7-5-6-8-24(22)31)34-36(29)27(26)21-9-11-23(12-10-21)41-18-25(37)35-13-16-39-17-14-35/h5-12,27H,3-4,13-19H2,1-2H3,(H,32,33,34)
• InChIKey: XHBPPXDUGSKDNZ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792517) is butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCC(=O)N2CCOCC2)cc1.

What is the InChIKey of butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is XHBPPXDUGSKDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O5S/c1-3-4-15-40-28(38)26-20(2)32-29-33-30(42-19-22-7-5-6-8-24(22)31)34-36(29)27(26)21-9-11-23(12-10-21)41-18-25(37)35-13-16-39-17-14-35/h5-12,27H,3-4,13-19H2,1-2H3,(H,32,33,34).

What are the key properties of butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 595.70 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).