7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C27H25BrN6O2 — CID 135826885

About 7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135826885) has the molecular formula C27H25BrN6O2 and a molecular weight of 545.44 g/mol. Its IUPAC name is 7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135826885
• Molecular Formula: C27H25BrN6O2
• Molecular Weight: 545.44 g/mol
• Exact Mass: 544.12
• IUPAC Name: 7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(OCc3ccc(Br)cc3)cc2)n2nnnc2N1
• InChI: InChI=1S/C27H25BrN6O2/c1-16-4-13-23(17(2)14-16)30-26(35)24-18(3)29-27-31-32-33-34(27)25(24)20-7-11-22(12-8-20)36-15-19-5-9-21(28)10-6-19/h4-14,25H,15H2,1-3H3,(H,30,35)(H,29,31,33)
• InChIKey: TWPZHRCDOVWALN-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135826885) is 7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(OCc3ccc(Br)cc3)cc2)n2nnnc2N1.

What is the InChIKey of 7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is TWPZHRCDOVWALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN6O2/c1-16-4-13-23(17(2)14-16)30-26(35)24-18(3)29-27-31-32-33-34(27)25(24)20-7-11-22(12-8-20)36-15-19-5-9-21(28)10-6-19/h4-14,25H,15H2,1-3H3,(H,30,35)(H,29,31,33).

What are the key properties of 7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 545.44 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135826885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).