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

C29H27BrClN5O3 — CID 135805173

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

7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135805173) has the molecular formula C29H27BrClN5O3 and a molecular weight of 608.92 g/mol. Its IUPAC name is 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135805173
• Molecular Formula: C29H27BrClN5O3
• Molecular Weight: 608.92 g/mol
• Exact Mass: 607.10
• IUPAC Name: 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C29H27BrClN5O3/c1-4-38-24-14-20(13-23(30)27(24)39-15-19-7-9-21(31)10-8-19)26-25(18(3)34-29-32-16-33-36(26)29)28(37)35-22-11-5-17(2)6-12-22/h5-14,16,26H,4,15H2,1-3H3,(H,35,37)(H,32,33,34)
• InChIKey: LLADGXSVOZPNMZ-UHFFFAOYSA-N
• XLogP: 6.91
• 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	608.92
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135805173) is 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccc(Cl)cc1.

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

The InChIKey is LLADGXSVOZPNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrClN5O3/c1-4-38-24-14-20(13-23(30)27(24)39-15-19-7-9-21(31)10-8-19)26-25(18(3)34-29-32-16-33-36(26)29)28(37)35-22-11-5-17(2)6-12-22/h5-14,16,26H,4,15H2,1-3H3,(H,35,37)(H,32,33,34).

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

7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 608.92 g/mol, XLogP of 6.91, 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-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135805173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).