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

C26H27BrCl2N4O4S — CID 135806108

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

ethyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806108) has the molecular formula C26H27BrCl2N4O4S and a molecular weight of 642.40 g/mol. Its IUPAC name is ethyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806108
• Molecular Formula: C26H27BrCl2N4O4S
• Molecular Weight: 642.40 g/mol
• Exact Mass: 640.03
• IUPAC Name: ethyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c1)C(C(=O)OCC)=C(C)N2
• InChI: InChI=1S/C26H27BrCl2N4O4S/c1-5-9-38-26-31-25-30-14(3)21(24(34)36-6-2)22(33(25)32-26)16-10-18(27)23(20(11-16)35-4)37-13-15-7-8-17(28)12-19(15)29/h7-8,10-12,22H,5-6,9,13H2,1-4H3,(H,30,31,32)
• InChIKey: VIJVMGRILWDXKQ-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.40
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806108) is ethyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c1)C(C(=O)OCC)=C(C)N2.

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

The InChIKey is VIJVMGRILWDXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrCl2N4O4S/c1-5-9-38-26-31-25-30-14(3)21(24(34)36-6-2)22(33(25)32-26)16-10-18(27)23(20(11-16)35-4)37-13-15-7-8-17(28)12-19(15)29/h7-8,10-12,22H,5-6,9,13H2,1-4H3,(H,30,31,32).

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

ethyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 642.40 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).