methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C30H27Cl2FN4O4S — CID 135664860

About methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664860) has the molecular formula C30H27Cl2FN4O4S and a molecular weight of 629.54 g/mol. Its IUPAC name is methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)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]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664860
• Molecular Formula: C30H27Cl2FN4O4S
• Molecular Weight: 629.54 g/mol
• Exact Mass: 628.11
• IUPAC Name: methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C30H27Cl2FN4O4S/c1-4-40-25-14-18(12-13-24(25)41-15-20-22(32)10-7-11-23(20)33)27-26(28(38)39-3)17(2)34-29-35-30(36-37(27)29)42-16-19-8-5-6-9-21(19)31/h5-14,27H,4,15-16H2,1-3H3,(H,34,35,36)
• InChIKey: GNTBEXVEKKMZDN-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.54
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)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]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664860) is methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)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]-3-ethoxyphenyl]-2-[(2-chlorophenyl)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]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCc1c(F)cccc1Cl.

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

The InChIKey is GNTBEXVEKKMZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O4S/c1-4-40-25-14-18(12-13-24(25)41-15-20-22(32)10-7-11-23(20)33)27-26(28(38)39-3)17(2)34-29-35-30(36-37(27)29)42-16-19-8-5-6-9-21(19)31/h5-14,27H,4,15-16H2,1-3H3,(H,34,35,36).

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

methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 629.54 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).