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

C28H32ClFN4O4S — CID 135693667

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

butyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135693667) has the molecular formula C28H32ClFN4O4S and a molecular weight of 575.11 g/mol. Its IUPAC name is butyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135693667
• Molecular Formula: C28H32ClFN4O4S
• Molecular Weight: 575.11 g/mol
• Exact Mass: 574.18
• IUPAC Name: butyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccc(OCc2c(F)cccc2Cl)c(OC)c1
• InChI: InChI=1S/C28H32ClFN4O4S/c1-5-7-13-37-26(35)24-17(3)31-27-32-28(39-14-6-2)33-34(27)25(24)18-11-12-22(23(15-18)36-4)38-16-19-20(29)9-8-10-21(19)30/h8-12,15,25H,5-7,13-14,16H2,1-4H3,(H,31,32,33)
• InChIKey: HMEJDIYPEQLEBX-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.11
LogP ≤ 5	6.79
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-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135693667) is butyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for butyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccc(OCc2c(F)cccc2Cl)c(OC)c1.

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

The InChIKey is HMEJDIYPEQLEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O4S/c1-5-7-13-37-26(35)24-17(3)31-27-32-28(39-14-6-2)33-34(27)25(24)18-11-12-22(23(15-18)36-4)38-16-19-20(29)9-8-10-21(19)30/h8-12,15,25H,5-7,13-14,16H2,1-4H3,(H,31,32,33).

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

butyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 575.11 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135693667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).