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

C27H23BrClN5O2 — CID 135662685

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

7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662685) has the molecular formula C27H23BrClN5O2 and a molecular weight of 564.87 g/mol. Its IUPAC name is 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662685
• Molecular Formula: C27H23BrClN5O2
• Molecular Weight: 564.87 g/mol
• Exact Mass: 563.07
• IUPAC Name: 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2)C(c2cc(Br)ccc2OCc2ccc(Cl)cc2)n2ncnc2N1
• InChI: InChI=1S/C27H23BrClN5O2/c1-16-4-3-5-21(12-16)33-26(35)24-17(2)32-27-30-15-31-34(27)25(24)22-13-19(28)8-11-23(22)36-14-18-6-9-20(29)10-7-18/h3-13,15,25H,14H2,1-2H3,(H,33,35)(H,30,31,32)
• InChIKey: DVZQUXMXDPNLMT-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.87
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662685) is 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)C(c2cc(Br)ccc2OCc2ccc(Cl)cc2)n2ncnc2N1.

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

The InChIKey is DVZQUXMXDPNLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrClN5O2/c1-16-4-3-5-21(12-16)33-26(35)24-17(2)32-27-30-15-31-34(27)25(24)22-13-19(28)8-11-23(22)36-14-18-6-9-20(29)10-7-18/h3-13,15,25H,14H2,1-2H3,(H,33,35)(H,30,31,32).

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

7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 564.87 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).