cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C21H27N5O5 — CID 136878247

About cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136878247) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136878247
• Molecular Formula: C21H27N5O5
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.20
• IUPAC Name: cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(OC)c([C@@H]2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)cc1OC
• InChI: InChI=1S/C21H27N5O5/c1-12-18(20(27)31-13-8-6-5-7-9-13)19(26-21(22-12)23-24-25-26)14-10-16(29-3)17(30-4)11-15(14)28-2/h10-11,13,19H,5-9H2,1-4H3,(H,22,23,25)/t19-/m1/s1
• InChIKey: DFLKCQJQOUMRSX-LJQANCHMSA-N
• XLogP: 2.86
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136878247) is cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(OC)c([C@@H]2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)cc1OC.

What is the InChIKey of cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is DFLKCQJQOUMRSX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-12-18(20(27)31-13-8-6-5-7-9-13)19(26-21(22-12)23-24-25-26)14-10-16(29-3)17(30-4)11-15(14)28-2/h10-11,13,19H,5-9H2,1-4H3,(H,22,23,25)/t19-/m1/s1.

What are the key properties of cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136878247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).