butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C25H28BrN5O4 — CID 135805780

About butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805780) has the molecular formula C25H28BrN5O4 and a molecular weight of 542.43 g/mol. Its IUPAC name is butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135805780
• Molecular Formula: C25H28BrN5O4
• Molecular Weight: 542.43 g/mol
• Exact Mass: 541.13
• IUPAC Name: butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OCc2ccc(Br)cc2)c(OCC)c1
• InChI: InChI=1S/C25H28BrN5O4/c1-4-6-13-34-24(32)22-16(3)27-25-28-29-30-31(25)23(22)18-9-12-20(21(14-18)33-5-2)35-15-17-7-10-19(26)11-8-17/h7-12,14,23H,4-6,13,15H2,1-3H3,(H,27,28,30)
• InChIKey: YQQWCKLQFVOGBK-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805780) is butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OCc2ccc(Br)cc2)c(OCC)c1.

What is the InChIKey of butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is YQQWCKLQFVOGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O4/c1-4-6-13-34-24(32)22-16(3)27-25-28-29-30-31(25)23(22)18-9-12-20(21(14-18)33-5-2)35-15-17-7-10-19(26)11-8-17/h7-12,14,23H,4-6,13,15H2,1-3H3,(H,27,28,30).

What are the key properties of butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 542.43 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).