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

C36H34FN5O3S — CID 135793688

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

N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793688) has the molecular formula C36H34FN5O3S and a molecular weight of 635.77 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793688
• Molecular Formula: C36H34FN5O3S
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.24
• IUPAC Name: N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1cccc(OCc2ccc(C)cc2)c1
• InChI: InChI=1S/C36H34FN5O3S/c1-4-44-31-15-8-7-14-30(31)39-34(43)32-24(3)38-35-40-36(46-22-27-10-5-6-13-29(27)37)41-42(35)33(32)26-11-9-12-28(20-26)45-21-25-18-16-23(2)17-19-25/h5-20,33H,4,21-22H2,1-3H3,(H,39,43)(H,38,40,41)
• InChIKey: HCXUKBFXLLWABV-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793688) is N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1cccc(OCc2ccc(C)cc2)c1.

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

The InChIKey is HCXUKBFXLLWABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O3S/c1-4-44-31-15-8-7-14-30(31)39-34(43)32-24(3)38-35-40-36(46-22-27-10-5-6-13-29(27)37)41-42(35)33(32)26-11-9-12-28(20-26)45-21-25-18-16-23(2)17-19-25/h5-20,33H,4,21-22H2,1-3H3,(H,39,43)(H,38,40,41).

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

N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 635.77 g/mol, XLogP of 7.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).