benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C29H29N5O4 — CID 135826517

About benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135826517) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135826517
• Molecular Formula: C29H29N5O4
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.22
• IUPAC Name: benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3nnnn32)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C29H29N5O4/c1-4-36-25-16-23(13-14-24(25)37-18-22-12-8-9-19(2)15-22)27-26(20(3)30-29-31-32-33-34(27)29)28(35)38-17-21-10-6-5-7-11-21/h5-16,27H,4,17-18H2,1-3H3,(H,30,31,33)
• InChIKey: FUYQNOWOPFFJQI-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135826517) is benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OCc3ccccc3)=C(C)Nc3nnnn32)ccc1OCc1cccc(C)c1.

What is the InChIKey of benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is FUYQNOWOPFFJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-4-36-25-16-23(13-14-24(25)37-18-22-12-8-9-19(2)15-22)27-26(20(3)30-29-31-32-33-34(27)29)28(35)38-17-21-10-6-5-7-11-21/h5-16,27H,4,17-18H2,1-3H3,(H,30,31,33).

What are the key properties of benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135826517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).