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

C25H27BrN4O4S — CID 135806687

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

methyl 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806687) has the molecular formula C25H27BrN4O4S and a molecular weight of 559.49 g/mol. Its IUPAC name is methyl 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806687
• Molecular Formula: C25H27BrN4O4S
• Molecular Weight: 559.49 g/mol
• Exact Mass: 558.09
• IUPAC Name: methyl 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Br)cc3)c(OC)c1)C(C(=O)OC)=C(C)N2
• InChI: InChI=1S/C25H27BrN4O4S/c1-5-12-35-25-28-24-27-15(2)21(23(31)33-4)22(30(24)29-25)17-8-11-19(20(13-17)32-3)34-14-16-6-9-18(26)10-7-16/h6-11,13,22H,5,12,14H2,1-4H3,(H,27,28,29)
• InChIKey: GJMKQIIYQXLNDY-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806687) is methyl 7-[4-[(4-bromophenyl)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 methyl 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Br)cc3)c(OC)c1)C(C(=O)OC)=C(C)N2.

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

The InChIKey is GJMKQIIYQXLNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O4S/c1-5-12-35-25-28-24-27-15(2)21(23(31)33-4)22(30(24)29-25)17-8-11-19(20(13-17)32-3)34-14-16-6-9-18(26)10-7-16/h6-11,13,22H,5,12,14H2,1-4H3,(H,27,28,29).

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

methyl 7-[4-[(4-bromophenyl)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 559.49 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[4-[(4-bromophenyl)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 135806687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).