2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C21H19BrN4O2 — CID 1180446

About 2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1180446) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is 2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 1180446
• Molecular Formula: C21H19BrN4O2
• Molecular Weight: 439.31 g/mol
• Exact Mass: 438.07
• IUPAC Name: 2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Br)c2)n2ncnc2N1
• InChI: InChI=1S/C21H19BrN4O2/c1-14-18(20(27)28-11-10-15-6-3-2-4-7-15)19(16-8-5-9-17(22)12-16)26-21(25-14)23-13-24-26/h2-9,12-13,19H,10-11H2,1H3,(H,23,24,25)/t19-/m0/s1
• InChIKey: DADVXHVBDCADHV-IBGZPJMESA-N
• XLogP: 4.12
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.31
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 1180446) is 2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Br)c2)n2ncnc2N1.

What is the InChIKey of 2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is DADVXHVBDCADHV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-14-18(20(27)28-11-10-15-6-3-2-4-7-15)19(16-8-5-9-17(22)12-16)26-21(25-14)23-13-24-26/h2-9,12-13,19H,10-11H2,1H3,(H,23,24,25)/t19-/m0/s1.

What are the key properties of 2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 439.31 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (7S)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1180446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).