methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H23ClF2N4O3S — CID 135792293

About methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792293) has the molecular formula C28H23ClF2N4O3S and a molecular weight of 569.03 g/mol. Its IUPAC name is methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135792293
• Molecular Formula: C28H23ClF2N4O3S
• Molecular Weight: 569.03 g/mol
• Exact Mass: 568.11
• IUPAC Name: methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCc2c(F)cccc2Cl)cc1
• InChI: InChI=1S/C28H23ClF2N4O3S/c1-16-24(26(36)37-2)25(17-10-12-19(13-11-17)38-14-20-21(29)7-5-9-23(20)31)35-27(32-16)33-28(34-35)39-15-18-6-3-4-8-22(18)30/h3-13,25H,14-15H2,1-2H3,(H,32,33,34)
• InChIKey: DXCXMVCXAGJEFB-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.03
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792293) is methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCc2c(F)cccc2Cl)cc1.

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

The InChIKey is DXCXMVCXAGJEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N4O3S/c1-16-24(26(36)37-2)25(17-10-12-19(13-11-17)38-14-20-21(29)7-5-9-23(20)31)35-27(32-16)33-28(34-35)39-15-18-6-3-4-8-22(18)30/h3-13,25H,14-15H2,1-2H3,(H,32,33,34).

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

methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 569.03 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).