ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C32H29N5O4S — CID 135936415

About ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135936415) has the molecular formula C32H29N5O4S and a molecular weight of 579.68 g/mol. Its IUPAC name is ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135936415
• Molecular Formula: C32H29N5O4S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.19
• IUPAC Name: ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nn2C1c1ccc(OC)cc1
• InChI: InChI=1S/C32H29N5O4S/c1-4-40-30(38)27-20(2)34-31-35-32(36-37(31)28(27)23-14-16-25(39-3)17-15-23)42-19-21-10-12-24(13-11-21)29-33-18-26(41-29)22-8-6-5-7-9-22/h5-18,28H,4,19H2,1-3H3,(H,34,35,36)
• InChIKey: GSAQOLHJXOQMLX-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 104.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135936415) is ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4ncc(-c5ccccc5)o4)cc3)nn2C1c1ccc(OC)cc1.

What is the InChIKey of ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is GSAQOLHJXOQMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4S/c1-4-40-30(38)27-20(2)34-31-35-32(36-37(31)28(27)23-14-16-25(39-3)17-15-23)42-19-21-10-12-24(13-11-21)29-33-18-26(41-29)22-8-6-5-7-9-22/h5-18,28H,4,19H2,1-3H3,(H,34,35,36).

What are the key properties of ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 579.68 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(4-methoxyphenyl)-5-methyl-2-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135936415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).