5-methyl-N-(4-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C27H26N6O2 — CID 135805315

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

5-methyl-N-(4-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135805315) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 5-methyl-N-(4-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-(4-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135805315
• Molecular Formula: C27H26N6O2
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.21
• IUPAC Name: 5-methyl-N-(4-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(OCCc3ccccc3)cc2)n2nnnc2N1
• InChI: InChI=1S/C27H26N6O2/c1-18-8-12-22(13-9-18)29-26(34)24-19(2)28-27-30-31-32-33(27)25(24)21-10-14-23(15-11-21)35-17-16-20-6-4-3-5-7-20/h3-15,25H,16-17H2,1-2H3,(H,29,34)(H,28,30,32)
• InChIKey: YJTJCGBHZHWWTA-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-methyl-N-(4-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135805315) is 5-methyl-N-(4-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-methyl-N-(4-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(OCCc3ccccc3)cc2)n2nnnc2N1.

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

The InChIKey is YJTJCGBHZHWWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-18-8-12-22(13-9-18)29-26(34)24-19(2)28-27-30-31-32-33(27)25(24)21-10-14-23(15-11-21)35-17-16-20-6-4-3-5-7-20/h3-15,25H,16-17H2,1-2H3,(H,29,34)(H,28,30,32).

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

5-methyl-N-(4-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-(4-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135805315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).