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

C24H25BrN4O4 — CID 2793510

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

ethyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2793510) has the molecular formula C24H25BrN4O4 and a molecular weight of 513.39 g/mol. Its IUPAC name is ethyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 2793510
• Molecular Formula: C24H25BrN4O4
• Molecular Weight: 513.39 g/mol
• Exact Mass: 512.11
• IUPAC Name: ethyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1
• InChI: InChI=1S/C24H25BrN4O4/c1-5-32-23(30)20-15(3)28-24-26-13-27-29(24)21(20)17-10-18(25)22(19(11-17)31-4)33-12-16-8-6-14(2)7-9-16/h6-11,13,21H,5,12H2,1-4H3,(H,26,27,28)
• InChIKey: QPRDZNDUCWKILY-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.39
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 2793510) is ethyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1.

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

The InChIKey is QPRDZNDUCWKILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O4/c1-5-32-23(30)20-15(3)28-24-26-13-27-29(24)21(20)17-10-18(25)22(19(11-17)31-4)33-12-16-8-6-14(2)7-9-16/h6-11,13,21H,5,12H2,1-4H3,(H,26,27,28).

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

ethyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 513.39 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2793510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).