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

C23H23Cl2N5O3 — CID 135805786

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

butyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805786) has the molecular formula C23H23Cl2N5O3 and a molecular weight of 488.38 g/mol. Its IUPAC name is butyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135805786
• Molecular Formula: C23H23Cl2N5O3
• Molecular Weight: 488.38 g/mol
• Exact Mass: 487.12
• IUPAC Name: butyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C23H23Cl2N5O3/c1-3-4-11-32-22(31)20-14(2)26-23-27-28-29-30(23)21(20)15-6-9-18(10-7-15)33-13-16-5-8-17(24)12-19(16)25/h5-10,12,21H,3-4,11,13H2,1-2H3,(H,26,27,29)
• InChIKey: YVLZBVAIFZLYQG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.38
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of butyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805786) is butyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for butyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OCc2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is YVLZBVAIFZLYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O3/c1-3-4-11-32-22(31)20-14(2)26-23-27-28-29-30(23)21(20)15-6-9-18(10-7-15)33-13-16-5-8-17(24)12-19(16)25/h5-10,12,21H,3-4,11,13H2,1-2H3,(H,26,27,29).

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

butyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 488.38 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).