3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid

C30H30N6O3 — CID 139671564

About 3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid

3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid (PubChem CID 139671564) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid
• PubChem CID: 139671564
• Molecular Formula: C30H30N6O3
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.24
• IUPAC Name: 3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid
• SMILES: CCCC1N=C(c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(Cc2cccc(C(=O)O)c2)=C(C)N1OC
• InChI: InChI=1S/C30H30N6O3/c1-4-8-27-31-28(26(19(2)36(27)39-3)18-20-9-7-10-23(17-20)30(37)38)22-15-13-21(14-16-22)24-11-5-6-12-25(24)29-32-34-35-33-29/h5-7,9-17,27H,4,8,18H2,1-3H3,(H,37,38)(H,32,33,34,35)
• InChIKey: OMTIFIOMOSQDAF-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 116.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid?

The IUPAC name of 3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid (CID 139671564) is 3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid.

What is the SMILES notation for 3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid?

The canonical SMILES for 3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid is CCCC1N=C(c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(Cc2cccc(C(=O)O)c2)=C(C)N1OC.

What is the InChIKey of 3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid?

The InChIKey is OMTIFIOMOSQDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-4-8-27-31-28(26(19(2)36(27)39-3)18-20-9-7-10-23(17-20)30(37)38)22-15-13-21(14-16-22)24-11-5-6-12-25(24)29-32-34-35-33-29/h5-7,9-17,27H,4,8,18H2,1-3H3,(H,37,38)(H,32,33,34,35).

What are the key properties of 3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid?

3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid has a molecular weight of 522.61 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-methoxy-6-methyl-2-propyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2H-pyrimidin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 139671564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).