ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H24N4O4 — CID 136690520

About ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136690520) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136690520
• Molecular Formula: C19H24N4O4
• Molecular Weight: 372.43 g/mol
• Exact Mass: 372.18
• IUPAC Name: ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2ncnc2N1
• InChI: InChI=1S/C19H24N4O4/c1-5-7-14-16(18(24)27-6-2)17(23-19(22-14)20-11-21-23)13-10-12(25-3)8-9-15(13)26-4/h8-11,17H,5-7H2,1-4H3,(H,20,21,22)/t17-/m0/s1
• InChIKey: YVMVOEVZVKHPPU-KRWDZBQOSA-N
• XLogP: 2.93
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.43
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136690520) is ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2ncnc2N1.

What is the InChIKey of ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is YVMVOEVZVKHPPU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-5-7-14-16(18(24)27-6-2)17(23-19(22-14)20-11-21-23)13-10-12(25-3)8-9-15(13)26-4/h8-11,17H,5-7H2,1-4H3,(H,20,21,22)/t17-/m0/s1.

What are the key properties of ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136690520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).