7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C28H24BrCl2N5O3 — CID 135825300

About 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135825300) has the molecular formula C28H24BrCl2N5O3 and a molecular weight of 629.34 g/mol. Its IUPAC name is 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135825300
• Molecular Formula: C28H24BrCl2N5O3
• Molecular Weight: 629.34 g/mol
• Exact Mass: 627.04
• IUPAC Name: 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H24BrCl2N5O3/c1-3-38-23-13-18(12-20(29)26(23)39-14-17-9-10-21(30)22(31)11-17)25-24(16(2)34-28-32-15-33-36(25)28)27(37)35-19-7-5-4-6-8-19/h4-13,15,25H,3,14H2,1-2H3,(H,35,37)(H,32,33,34)
• InChIKey: OWWIAPCVESLAKG-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.34
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135825300) is 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is OWWIAPCVESLAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrCl2N5O3/c1-3-38-23-13-18(12-20(29)26(23)39-14-17-9-10-21(30)22(31)11-17)25-24(16(2)34-28-32-15-33-36(25)28)27(37)35-19-7-5-4-6-8-19/h4-13,15,25H,3,14H2,1-2H3,(H,35,37)(H,32,33,34).

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

7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 629.34 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135825300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).