7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C28H25ClFN5O2 — CID 135642884

About 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135642884) has the molecular formula C28H25ClFN5O2 and a molecular weight of 517.99 g/mol. Its IUPAC name is 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135642884
• Molecular Formula: C28H25ClFN5O2
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.17
• IUPAC Name: 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(OCc3c(F)cccc3Cl)cc2)n2ncnc2N1
• InChI: InChI=1S/C28H25ClFN5O2/c1-16-7-12-24(17(2)13-16)34-27(36)25-18(3)33-28-31-15-32-35(28)26(25)19-8-10-20(11-9-19)37-14-21-22(29)5-4-6-23(21)30/h4-13,15,26H,14H2,1-3H3,(H,34,36)(H,31,32,33)
• InChIKey: VKRUSVJSACAZQI-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135642884) is 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(OCc3c(F)cccc3Cl)cc2)n2ncnc2N1.

What is the InChIKey of 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is VKRUSVJSACAZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O2/c1-16-7-12-24(17(2)13-16)34-27(36)25-18(3)33-28-31-15-32-35(28)26(25)19-8-10-20(11-9-19)37-14-21-22(29)5-4-6-23(21)30/h4-13,15,26H,14H2,1-3H3,(H,34,36)(H,31,32,33).

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

7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 517.99 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135642884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).