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

C30H35N5O5S — CID 135695058

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

benzyl 2-butylsulfanyl-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 135695058) has the molecular formula C30H35N5O5S and a molecular weight of 577.71 g/mol. Its IUPAC name is benzyl 2-butylsulfanyl-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: benzyl 2-butylsulfanyl-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: 135695058
• Molecular Formula: C30H35N5O5S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.24
• IUPAC Name: benzyl 2-butylsulfanyl-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: CCCCSc1nc2n(n1)C(c1ccc(OCC(=O)N3CCOCC3)cc1)C(C(=O)OCc1ccccc1)=C(C)N2
• InChI: InChI=1S/C30H35N5O5S/c1-3-4-18-41-30-32-29-31-21(2)26(28(37)40-19-22-8-6-5-7-9-22)27(35(29)33-30)23-10-12-24(13-11-23)39-20-25(36)34-14-16-38-17-15-34/h5-13,27H,3-4,14-20H2,1-2H3,(H,31,32,33)
• InChIKey: ARNANBKMADQFBC-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	4.44
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 benzyl 2-butylsulfanyl-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 benzyl 2-butylsulfanyl-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 135695058) is benzyl 2-butylsulfanyl-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 benzyl 2-butylsulfanyl-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 benzyl 2-butylsulfanyl-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 CCCCSc1nc2n(n1)C(c1ccc(OCC(=O)N3CCOCC3)cc1)C(C(=O)OCc1ccccc1)=C(C)N2.

What is the InChIKey of benzyl 2-butylsulfanyl-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 ARNANBKMADQFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5S/c1-3-4-18-41-30-32-29-31-21(2)26(28(37)40-19-22-8-6-5-7-9-22)27(35(29)33-30)23-10-12-24(13-11-23)39-20-25(36)34-14-16-38-17-15-34/h5-13,27H,3-4,14-20H2,1-2H3,(H,31,32,33).

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

benzyl 2-butylsulfanyl-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 577.71 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-butylsulfanyl-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 135695058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).