methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C21H18FN5O5 — CID 135957159

About methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 135957159) has the molecular formula C21H18FN5O5 and a molecular weight of 439.40 g/mol. Its IUPAC name is methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
• PubChem CID: 135957159
• Molecular Formula: C21H18FN5O5
• Molecular Weight: 439.40 g/mol
• Exact Mass: 439.13
• IUPAC Name: methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccccc2F)n2nnnc2N1
• InChI: InChI=1S/C21H18FN5O5/c1-30-14-9-8-11(10-15(14)31-2)19(28)16-17(20(29)32-3)23-21-24-25-26-27(21)18(16)12-6-4-5-7-13(12)22/h4-10,18H,1-3H3,(H,23,24,26)/t18-/m0/s1
• InChIKey: LAVYXDITZMLMBT-SFHVURJKSA-N
• XLogP: 2.15
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.40
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The IUPAC name of methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 135957159) is methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The canonical SMILES for methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccccc2F)n2nnnc2N1.

What is the InChIKey of methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The InChIKey is LAVYXDITZMLMBT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18FN5O5/c1-30-14-9-8-11(10-15(14)31-2)19(28)16-17(20(29)32-3)23-21-24-25-26-27(21)18(16)12-6-4-5-7-13(12)22/h4-10,18H,1-3H3,(H,23,24,26)/t18-/m0/s1.

What are the key properties of methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 439.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 135957159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).