3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid

C26H28N6O3 — CID 54508770

IUPAC3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid
SMILESCCCCc1nc(C)c(CCC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H28N6O3/c1-3-4-9-23-27-17(2)20(14-15-24(33)34)26(35)32(23)16-18-10-12-19(13-11-18)21-7-5-6-8-22(21)25-28-30-31-29-25/h5-8,10-13H,3-4,9,14-16H2,1-2H3,(H,33,34)(H,28,29,30,31)
InChIKeyYHPSQAZHDMGLJC-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.81
Rot. Bonds10

About 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid

3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid (PubChem CID 54508770) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid
PubChem CID54508770
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid
SMILESCCCCc1nc(C)c(CCC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H28N6O3/c1-3-4-9-23-27-17(2)20(14-15-24(33)34)26(35)32(23)16-18-10-12-19(13-11-18)21-7-5-6-8-22(21)25-28-30-31-29-25/h5-8,10-13H,3-4,9,14-16H2,1-2H3,(H,33,34)(H,28,29,30,31)
InChIKeyYHPSQAZHDMGLJC-UHFFFAOYSA-N
XLogP3.81
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid (CID 54508770) is 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid is CCCCc1nc(C)c(CCC(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
The InChIKey is YHPSQAZHDMGLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-3-4-9-23-27-17(2)20(14-15-24(33)34)26(35)32(23)16-18-10-12-19(13-11-18)21-7-5-6-8-22(21)25-28-30-31-29-25/h5-8,10-13H,3-4,9,14-16H2,1-2H3,(H,33,34)(H,28,29,30,31).
What are the key properties of 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid?
3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid has a molecular weight of 472.55 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 54508770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).