3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid

C30H28N6O3 — CID 67802473

About 3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid

3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid (PubChem CID 67802473) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid
• PubChem CID: 67802473
• Molecular Formula: C30H28N6O3
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.22
• IUPAC Name: 3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid
• SMILES: CCCc1nc(C)c(Cc2cccc(C(=O)O)c2)c(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
• InChI: InChI=1S/C30H28N6O3/c1-3-7-27-31-19(2)26(17-21-8-6-9-23(16-21)30(37)38)29(32-27)39-18-20-12-14-22(15-13-20)24-10-4-5-11-25(24)28-33-35-36-34-28/h4-6,8-16H,3,7,17-18H2,1-2H3,(H,37,38)(H,33,34,35,36)
• InChIKey: VMESIAXGNWJKDX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 126.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid?

The IUPAC name of 3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid (CID 67802473) is 3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid?

The canonical SMILES for 3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid is CCCc1nc(C)c(Cc2cccc(C(=O)O)c2)c(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.

What is the InChIKey of 3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid?

The InChIKey is VMESIAXGNWJKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-3-7-27-31-19(2)26(17-21-8-6-9-23(16-21)30(37)38)29(32-27)39-18-20-12-14-22(15-13-20)24-10-4-5-11-25(24)28-33-35-36-34-28/h4-6,8-16H,3,7,17-18H2,1-2H3,(H,37,38)(H,33,34,35,36).

What are the key properties of 3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid?

3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid has a molecular weight of 520.59 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 67802473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).