7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C27H23BrCl2N6O3 — CID 135826214

About 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135826214) has the molecular formula C27H23BrCl2N6O3 and a molecular weight of 630.33 g/mol. Its IUPAC name is 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135826214
• Molecular Formula: C27H23BrCl2N6O3
• Molecular Weight: 630.33 g/mol
• Exact Mass: 628.04
• IUPAC Name: 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H23BrCl2N6O3/c1-14-6-4-5-7-21(14)32-26(37)23-15(2)31-27-33-34-35-36(27)24(23)17-11-18(28)25(22(12-17)38-3)39-13-16-8-9-19(29)20(30)10-16/h4-12,24H,13H2,1-3H3,(H,32,37)(H,31,33,35)
• InChIKey: IWOVJXUPRKJWGP-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.33
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135826214) is 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is IWOVJXUPRKJWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrCl2N6O3/c1-14-6-4-5-7-21(14)32-26(37)23-15(2)31-27-33-34-35-36(27)24(23)17-11-18(28)25(22(12-17)38-3)39-13-16-8-9-19(29)20(30)10-16/h4-12,24H,13H2,1-3H3,(H,32,37)(H,31,33,35).

What are the key properties of 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 630.33 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135826214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).