ethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate

C26H28N6O3 — CID 57403666

IUPACethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc(CC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C26H28N6O3/c1-4-23-27-17(3)20(14-15-24(33)35-5-2)26(34)32(23)16-18-10-12-19(13-11-18)21-8-6-7-9-22(21)25-28-30-31-29-25/h6-13H,4-5,14-16H2,1-3H3,(H,28,29,30,31)
InChIKeyMLTZGAIPDBWYAS-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.51
Rot. Bonds9

About ethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate

ethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate (PubChem CID 57403666) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is ethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate
PubChem CID57403666
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Nameethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc(CC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C26H28N6O3/c1-4-23-27-17(3)20(14-15-24(33)35-5-2)26(34)32(23)16-18-10-12-19(13-11-18)21-8-6-7-9-22(21)25-28-30-31-29-25/h6-13H,4-5,14-16H2,1-3H3,(H,28,29,30,31)
InChIKeyMLTZGAIPDBWYAS-UHFFFAOYSA-N
XLogP3.51
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate?
The IUPAC name of ethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate (CID 57403666) is ethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate?
The canonical SMILES for ethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate is CCOC(=O)CCc1c(C)nc(CC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O.
What is the InChIKey of ethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate?
The InChIKey is MLTZGAIPDBWYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-4-23-27-17(3)20(14-15-24(33)35-5-2)26(34)32(23)16-18-10-12-19(13-11-18)21-8-6-7-9-22(21)25-28-30-31-29-25/h6-13H,4-5,14-16H2,1-3H3,(H,28,29,30,31).
What are the key properties of ethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate?
ethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate has a molecular weight of 472.55 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-ethyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate is sourced from PubChem (CID 57403666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).