ethyl 7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C21H20FN5O3 — CID 135826757

About ethyl 7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135826757) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is ethyl 7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135826757
• Molecular Formula: C21H20FN5O3
• Molecular Weight: 409.42 g/mol
• Exact Mass: 409.16
• IUPAC Name: ethyl 7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OCc2ccccc2F)cc1
• InChI: InChI=1S/C21H20FN5O3/c1-3-29-20(28)18-13(2)23-21-24-25-26-27(21)19(18)14-8-10-16(11-9-14)30-12-15-6-4-5-7-17(15)22/h4-11,19H,3,12H2,1-2H3,(H,23,24,26)
• InChIKey: CXAYRQXNTRHZKH-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.42
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135826757) is ethyl 7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OCc2ccccc2F)cc1.

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

The InChIKey is CXAYRQXNTRHZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-3-29-20(28)18-13(2)23-21-24-25-26-27(21)19(18)14-8-10-16(11-9-14)30-12-15-6-4-5-7-17(15)22/h4-11,19H,3,12H2,1-2H3,(H,23,24,26).

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

ethyl 7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 409.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135826757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).