(5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C18H18BrN5O2 — CID 136667416

About (5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

(5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 136667416) has the molecular formula C18H18BrN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is (5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: (5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
• PubChem CID: 136667416
• Molecular Formula: C18H18BrN5O2
• Molecular Weight: 416.28 g/mol
• Exact Mass: 415.06
• IUPAC Name: (5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
• SMILES: COc1ccc([C@H]2C[C@@H](c3cccc(Br)c3)Nc3nnnn32)cc1OC
• InChI: InChI=1S/C18H18BrN5O2/c1-25-16-7-6-12(9-17(16)26-2)15-10-14(11-4-3-5-13(19)8-11)20-18-21-22-23-24(15)18/h3-9,14-15H,10H2,1-2H3,(H,20,21,23)/t14-,15+/m0/s1
• InChIKey: GCEIYUQFMFZXLK-LSDHHAIUSA-N
• XLogP: 3.60
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.28
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?

The IUPAC name of (5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 136667416) is (5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

What is the SMILES notation for (5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?

The canonical SMILES for (5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is COc1ccc([C@H]2C[C@@H](c3cccc(Br)c3)Nc3nnnn32)cc1OC.

What is the InChIKey of (5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?

The InChIKey is GCEIYUQFMFZXLK-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H18BrN5O2/c1-25-16-7-6-12(9-17(16)26-2)15-10-14(11-4-3-5-13(19)8-11)20-18-21-22-23-24(15)18/h3-9,14-15H,10H2,1-2H3,(H,20,21,23)/t14-,15+/m0/s1.

What are the key properties of (5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?

(5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 416.28 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-5-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136667416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).