cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C25H26ClN5O3 — CID 135792149

About cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792149) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135792149
• Molecular Formula: C25H26ClN5O3
• Molecular Weight: 479.97 g/mol
• Exact Mass: 479.17
• IUPAC Name: cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2ccc(OCc3ccc(Cl)cc3)cc2)n2nnnc2N1
• InChI: InChI=1S/C25H26ClN5O3/c1-16-22(24(32)34-21-5-3-2-4-6-21)23(31-25(27-16)28-29-30-31)18-9-13-20(14-10-18)33-15-17-7-11-19(26)12-8-17/h7-14,21,23H,2-6,15H2,1H3,(H,27,28,30)
• InChIKey: JQAADEJBMPYUOP-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.97
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792149) is cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccc(OCc3ccc(Cl)cc3)cc2)n2nnnc2N1.

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

The InChIKey is JQAADEJBMPYUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-16-22(24(32)34-21-5-3-2-4-6-21)23(31-25(27-16)28-29-30-31)18-9-13-20(14-10-18)33-15-17-7-11-19(26)12-8-17/h7-14,21,23H,2-6,15H2,1H3,(H,27,28,30).

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

cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 479.97 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).