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

C28H32N6O3 — CID 57401930

IUPACethyl 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate
SMILESCCCCc1nc(C)c(CCC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H32N6O3/c1-4-6-11-25-29-19(3)22(16-17-26(35)37-5-2)28(36)34(25)18-20-12-14-21(15-13-20)23-9-7-8-10-24(23)27-30-32-33-31-27/h7-10,12-15H,4-6,11,16-18H2,1-3H3,(H,30,31,32,33)
InChIKeyZKXRQDQOHIFUAH-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.29
Rot. Bonds11

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

ethyl 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate (PubChem CID 57401930) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is ethyl 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate
PubChem CID57401930
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Nameethyl 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate
SMILESCCCCc1nc(C)c(CCC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H32N6O3/c1-4-6-11-25-29-19(3)22(16-17-26(35)37-5-2)28(36)34(25)18-20-12-14-21(15-13-20)23-9-7-8-10-24(23)27-30-32-33-31-27/h7-10,12-15H,4-6,11,16-18H2,1-3H3,(H,30,31,32,33)
InChIKeyZKXRQDQOHIFUAH-UHFFFAOYSA-N
XLogP4.29
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-butyl-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-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate (CID 57401930) is ethyl 3-[2-butyl-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-butyl-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-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate is CCCCc1nc(C)c(CCC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate?
The InChIKey is ZKXRQDQOHIFUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-4-6-11-25-29-19(3)22(16-17-26(35)37-5-2)28(36)34(25)18-20-12-14-21(15-13-20)23-9-7-8-10-24(23)27-30-32-33-31-27/h7-10,12-15H,4-6,11,16-18H2,1-3H3,(H,30,31,32,33).
What are the key properties of ethyl 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate?
ethyl 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate has a molecular weight of 500.60 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoate is sourced from PubChem (CID 57401930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).