N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H28FN5O2S — CID 135437029

About N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135437029) has the molecular formula C30H28FN5O2S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135437029
• Molecular Formula: C30H28FN5O2S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.19
• IUPAC Name: N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccccc2F)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1
• InChI: InChI=1S/C30H28FN5O2S/c1-17-9-12-21(13-10-17)25(37)16-39-30-34-29-32-20(4)26(28(38)33-24-14-11-18(2)15-19(24)3)27(36(29)35-30)22-7-5-6-8-23(22)31/h5-15,27H,16H2,1-4H3,(H,33,38)(H,32,34,35)
• InChIKey: MHQDYRPWUNTWPG-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135437029) is N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccccc2F)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1.

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

The InChIKey is MHQDYRPWUNTWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2S/c1-17-9-12-21(13-10-17)25(37)16-39-30-34-29-32-20(4)26(28(38)33-24-14-11-18(2)15-19(24)3)27(36(29)35-30)22-7-5-6-8-23(22)31/h5-15,27H,16H2,1-4H3,(H,33,38)(H,32,34,35).

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

N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135437029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).