[4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate

C33H37N7O5 — CID 153408387

IUPAC[4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCc1nc(C)c(Cc2cn(COC(=O)C(C)(C)C)nn2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C33H37N7O5/c1-6-7-12-28-34-21(2)27(17-24-19-39(38-36-24)20-44-31(42)33(3,4)5)30(41)40(28)18-22-13-15-23(16-14-22)25-10-8-9-11-26(25)29-35-32(43)45-37-29/h8-11,13-16,19H,6-7,12,17-18,20H2,1-5H3,(H,35,37,43)
InChIKeyDVOGFVHJFMFYJF-UHFFFAOYSA-N
MW611.70 g/mol
LogP4.68
Rot. Bonds11

About [4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate

[4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 153408387) has the molecular formula C33H37N7O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is [4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID153408387
Molecular FormulaC33H37N7O5
Molecular Weight611.70 g/mol
Exact Mass611.29
IUPAC Name[4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCc1nc(C)c(Cc2cn(COC(=O)C(C)(C)C)nn2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C33H37N7O5/c1-6-7-12-28-34-21(2)27(17-24-19-39(38-36-24)20-44-31(42)33(3,4)5)30(41)40(28)18-22-13-15-23(16-14-22)25-10-8-9-11-26(25)29-35-32(43)45-37-29/h8-11,13-16,19H,6-7,12,17-18,20H2,1-5H3,(H,35,37,43)
InChIKeyDVOGFVHJFMFYJF-UHFFFAOYSA-N
XLogP4.68
TPSA150.79 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-[4-[[2-butyl-5-[[5-(1-hydroxyethyl)-1,2-oxazol-3-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392634
3-[2-[4-[[2-butyl-5-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392688
cyclohexyl 2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate
CID 142534021
3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392698
3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 142534164
3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392638
methyl 2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]acetate
CID 153392762
3-[2-[4-[[2-butyl-5-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392711
3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide
CID 142534151
3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-(piperidine-1-carbonyl)pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 142534171
3-[2-[4-[[2-butyl-5-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392663
2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]-N,N-dimethylacetamide
CID 142534150

Frequently Asked Questions

What is the IUPAC name of [4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 153408387) is [4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate is CCCCc1nc(C)c(Cc2cn(COC(=O)C(C)(C)C)nn2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.
What is the InChIKey of [4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DVOGFVHJFMFYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O5/c1-6-7-12-28-34-21(2)27(17-24-19-39(38-36-24)20-44-31(42)33(3,4)5)30(41)40(28)18-22-13-15-23(16-14-22)25-10-8-9-11-26(25)29-35-32(43)45-37-29/h8-11,13-16,19H,6-7,12,17-18,20H2,1-5H3,(H,35,37,43).
What are the key properties of [4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
[4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 611.70 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 153408387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).